Add batch 3
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6ckl/6ckl_ligand.mol2 +88 -0
- 6ckl/6ckl_ligand.sdf +80 -0
- 6ckl/6ckl_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6ckl/6ckl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6ckl/6ckl_protein_processed_fix.pdb +0 -0
- 6ckl/6ckl_rdkit_ligand.pdb +56 -0
- 6cyg/6cyg_ligand.mol2 +96 -0
- 6cyg/6cyg_ligand.sdf +86 -0
- 6cyg/6cyg_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6cyg/6cyg_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6cyg/6cyg_protein_processed_fix.pdb +0 -0
- 6cyg/6cyg_rdkit_ligand.pdb +63 -0
- 6cyh/6cyh_ligand.mol2 +100 -0
- 6cyh/6cyh_ligand.sdf +90 -0
- 6cyh/6cyh_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6cyh/6cyh_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6cyh/6cyh_protein_processed_fix.pdb +0 -0
- 6cyh/6cyh_rdkit_ligand.pdb +65 -0
- 6d07/6d07_ligand.mol2 +321 -0
- 6d07/6d07_ligand.sdf +311 -0
- 6d07/6d07_protein_alphafold_aligned_tr_fix.pdb +454 -0
- 6d07/6d07_protein_esmfold_aligned_tr_fix.pdb +454 -0
- 6d07/6d07_protein_processed_fix.pdb +882 -0
- 6d07/6d07_rdkit_ligand.pdb +216 -0
- 6d08/6d08_ligand.mol2 +308 -0
- 6d08/6d08_ligand.sdf +298 -0
- 6d08/6d08_protein_alphafold_aligned_tr_fix.pdb +446 -0
- 6d08/6d08_protein_esmfold_aligned_tr_fix.pdb +446 -0
- 6d08/6d08_protein_processed_fix.pdb +868 -0
- 6d08/6d08_rdkit_ligand.pdb +208 -0
- 6d3x/6d3x_ligand.mol2 +461 -0
- 6d3x/6d3x_ligand.sdf +451 -0
- 6d3x/6d3x_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6d3x/6d3x_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6d3x/6d3x_protein_processed_fix.pdb +0 -0
- 6d3x/6d3x_rdkit_ligand.pdb +316 -0
- 6d3y/6d3y_ligand.mol2 +450 -0
- 6d3y/6d3y_ligand.sdf +438 -0
- 6d3y/6d3y_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6d3y/6d3y_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6d3y/6d3y_protein_processed_fix.pdb +0 -0
- 6d3y/6d3y_rdkit_ligand.pdb +307 -0
- 6d3z/6d3z_ligand.mol2 +469 -0
- 6d3z/6d3z_ligand.sdf +455 -0
- 6d3z/6d3z_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6d3z/6d3z_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6d3z/6d3z_protein_processed_fix.pdb +0 -0
- 6d3z/6d3z_rdkit_ligand.pdb +320 -0
- 6d40/6d40_ligand.mol2 +455 -0
- 6d40/6d40_ligand.sdf +445 -0
6ckl/6ckl_ligand.mol2
ADDED
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@@ -0,0 +1,88 @@
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| 1 |
+
###
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### Created by X-TOOL on Mon Aug 2 16:11:55 2021
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| 3 |
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###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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6ckl_ligand
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| 7 |
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36 36 1 0 0
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| 8 |
+
SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
+
1 C1 159.9830 22.5790 -17.2970 C.2 1 DAN 0.0809
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| 14 |
+
2 C2 160.1910 22.7800 -18.7360 C.2 1 DAN 0.1088
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| 15 |
+
3 C3 161.3940 22.9450 -19.3430 C.2 1 DAN -0.0276
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| 16 |
+
4 C4 161.5010 22.8370 -20.8560 C.3 1 DAN 0.1003
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| 17 |
+
5 C5 160.2520 23.4700 -21.4330 C.3 1 DAN 0.1064
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| 18 |
+
6 C6 159.0030 22.7820 -20.8850 C.3 1 DAN 0.1321
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| 19 |
+
7 C7 157.6700 23.4220 -21.2940 C.3 1 DAN 0.1154
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| 20 |
+
8 C8 156.4500 22.7920 -20.6510 C.3 1 DAN 0.1068
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| 21 |
+
9 C9 155.2880 23.1660 -21.5670 C.3 1 DAN 0.0727
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| 22 |
+
10 C10 159.7680 24.2510 -23.6760 C.2 1 DAN 0.1734
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| 23 |
+
11 C11 159.8490 23.9560 -25.1270 C.3 1 DAN 0.0257
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| 24 |
+
12 N5 160.2610 23.3270 -22.8680 N.am 1 DAN -0.2770
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| 25 |
+
13 O1A 158.8030 22.6480 -16.8520 O.co2 1 DAN -0.5623
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| 26 |
+
14 O1B 160.9420 22.2950 -16.5410 O.co2 1 DAN -0.5623
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| 27 |
+
15 O4 162.7000 23.4470 -21.4040 O.3 1 DAN -0.3807
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| 28 |
+
16 O6 158.9660 22.6750 -19.4730 O.3 1 DAN -0.3189
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| 29 |
+
17 O7 157.6230 24.8090 -20.9900 O.3 1 DAN -0.3861
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| 30 |
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18 O8 156.6040 21.3610 -20.5990 O.3 1 DAN -0.3869
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| 31 |
+
19 O9 154.0600 22.6850 -21.0660 O.3 1 DAN -0.3924
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| 32 |
+
20 O10 159.2680 25.2860 -23.2890 O.2 1 DAN -0.3974
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| 33 |
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21 H1 162.2812 23.1544 -18.7472 H 1 DAN 0.0480
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| 34 |
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22 H2 161.5179 21.7711 -21.1270 H 1 DAN 0.0740
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| 35 |
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23 H3 160.2293 24.5372 -21.1672 H 1 DAN 0.0632
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| 36 |
+
24 H4 159.0184 21.7617 -21.2957 H 1 DAN 0.0697
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| 37 |
+
25 H5 157.5790 23.3024 -22.3837 H 1 DAN 0.0650
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| 38 |
+
26 H6 156.2922 23.1875 -19.6368 H 1 DAN 0.0643
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| 39 |
+
27 H7 155.4630 22.7313 -22.5622 H 1 DAN 0.0584
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| 40 |
+
28 H8 155.2359 24.2617 -21.6494 H 1 DAN 0.0584
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| 41 |
+
29 H9 159.4113 24.7897 -25.6956 H 1 DAN 0.0467
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| 42 |
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30 H10 159.2934 23.0320 -25.3449 H 1 DAN 0.0467
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| 43 |
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31 H11 160.9023 23.8275 -25.4168 H 1 DAN 0.0467
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| 44 |
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32 H12 160.6545 22.4987 -23.2669 H 1 DAN 0.1858
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| 45 |
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33 H13 162.7095 23.3326 -22.3471 H 1 DAN 0.2127
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| 46 |
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34 H14 158.3745 25.2425 -21.3771 H 1 DAN 0.2100
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| 47 |
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35 H15 157.3297 21.1423 -20.0262 H 1 DAN 0.2100
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| 48 |
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36 H16 154.0966 21.7382 -20.9967 H 1 DAN 0.2095
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| 49 |
+
@<TRIPOS>BOND
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| 50 |
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1 2 1 1
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| 51 |
+
2 1 13 ar
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| 52 |
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3 1 14 ar
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| 53 |
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4 3 2 2
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| 54 |
+
5 16 2 1
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| 55 |
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6 4 3 1
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| 56 |
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7 5 4 1
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| 57 |
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8 4 15 1
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| 58 |
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9 5 6 1
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| 59 |
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10 12 5 1
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| 60 |
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11 6 7 1
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| 61 |
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12 6 16 1
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| 62 |
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13 7 8 1
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| 63 |
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14 7 17 1
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| 64 |
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15 8 9 1
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| 65 |
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16 8 18 1
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| 66 |
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17 9 19 1
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| 67 |
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18 10 11 1
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| 68 |
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19 10 12 am
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| 69 |
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20 10 20 2
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| 70 |
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21 3 21 1
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| 71 |
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22 4 22 1
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| 72 |
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23 5 23 1
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| 73 |
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24 6 24 1
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| 74 |
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25 7 25 1
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| 75 |
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26 8 26 1
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| 76 |
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27 9 27 1
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| 77 |
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28 9 28 1
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| 78 |
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29 11 29 1
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30 11 30 1
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31 11 31 1
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| 81 |
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32 12 32 1
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| 82 |
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33 15 33 1
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| 83 |
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34 17 34 1
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| 84 |
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35 18 35 1
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| 85 |
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36 19 36 1
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| 86 |
+
@<TRIPOS>SUBSTRUCTURE
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| 87 |
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1 DAN 1
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| 88 |
+
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6ckl/6ckl_ligand.sdf
ADDED
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@@ -0,0 +1,80 @@
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| 1 |
+
6ckl_ligand
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| 2 |
+
-I-interpret-
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| 3 |
+
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| 4 |
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37 37 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
159.9830 22.5790 -17.2970 C 0 0 0 0 0
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| 6 |
+
160.1910 22.7800 -18.7360 C 0 0 0 0 0
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| 7 |
+
161.3940 22.9450 -19.3430 C 0 0 0 0 0
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| 8 |
+
161.5010 22.8370 -20.8560 C 0 0 0 0 0
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| 9 |
+
160.2520 23.4700 -21.4330 C 0 0 0 0 0
|
| 10 |
+
159.0030 22.7820 -20.8850 C 0 0 0 0 0
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| 11 |
+
157.6700 23.4220 -21.2940 C 0 0 0 0 0
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| 12 |
+
156.4500 22.7920 -20.6510 C 0 0 0 0 0
|
| 13 |
+
155.2880 23.1660 -21.5670 C 0 0 0 0 0
|
| 14 |
+
159.7680 24.2510 -23.6760 C 0 0 0 0 0
|
| 15 |
+
159.8490 23.9560 -25.1270 C 0 0 0 0 0
|
| 16 |
+
160.2610 23.3270 -22.8680 N 0 0 0 0 0
|
| 17 |
+
158.8030 22.6480 -16.8520 O 0 0 0 0 0
|
| 18 |
+
160.9420 22.2950 -16.5410 O 0 0 0 0 0
|
| 19 |
+
162.7000 23.4470 -21.4040 O 0 0 0 0 0
|
| 20 |
+
158.9660 22.6750 -19.4730 O 0 0 0 0 0
|
| 21 |
+
157.6230 24.8090 -20.9900 O 0 0 0 0 0
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| 22 |
+
156.6040 21.3610 -20.5990 O 0 0 0 0 0
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| 23 |
+
154.0600 22.6850 -21.0660 O 0 0 0 0 0
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| 24 |
+
159.2680 25.2860 -23.2890 O 0 0 0 0 0
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| 25 |
+
162.2820 23.1546 -18.7467 H 0 0 0 0 0
|
| 26 |
+
161.5816 21.7851 -21.1300 H 0 0 0 0 0
|
| 27 |
+
160.2375 24.5238 -21.1549 H 0 0 0 0 0
|
| 28 |
+
159.0990 21.7990 -21.3461 H 0 0 0 0 0
|
| 29 |
+
157.6330 23.2512 -22.3699 H 0 0 0 0 0
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| 30 |
+
156.2946 23.1365 -19.6286 H 0 0 0 0 0
|
| 31 |
+
155.4613 22.7179 -22.5454 H 0 0 0 0 0
|
| 32 |
+
155.2336 24.2528 -21.6299 H 0 0 0 0 0
|
| 33 |
+
158.8441 23.9343 -25.5487 H 0 0 0 0 0
|
| 34 |
+
160.4354 24.7303 -25.6217 H 0 0 0 0 0
|
| 35 |
+
160.3269 22.9873 -25.2734 H 0 0 0 0 0
|
| 36 |
+
160.6623 22.4822 -23.2749 H 0 0 0 0 0
|
| 37 |
+
158.2050 22.8749 -17.5679 H 0 0 0 0 0
|
| 38 |
+
163.4744 23.0276 -21.0219 H 0 0 0 0 0
|
| 39 |
+
158.3824 25.2471 -21.3811 H 0 0 0 0 0
|
| 40 |
+
155.8274 20.9713 -20.1907 H 0 0 0 0 0
|
| 41 |
+
153.3516 22.9362 -21.6632 H 0 0 0 0 0
|
| 42 |
+
2 1 1 0 0 0
|
| 43 |
+
1 13 1 0 0 0
|
| 44 |
+
1 14 2 0 0 0
|
| 45 |
+
3 2 2 0 0 0
|
| 46 |
+
16 2 1 0 0 0
|
| 47 |
+
4 3 1 0 0 0
|
| 48 |
+
5 4 1 0 0 0
|
| 49 |
+
4 15 1 0 0 0
|
| 50 |
+
5 6 1 0 0 0
|
| 51 |
+
12 5 1 0 0 0
|
| 52 |
+
6 7 1 0 0 0
|
| 53 |
+
6 16 1 0 0 0
|
| 54 |
+
7 8 1 0 0 0
|
| 55 |
+
7 17 1 0 0 0
|
| 56 |
+
8 9 1 0 0 0
|
| 57 |
+
8 18 1 0 0 0
|
| 58 |
+
9 19 1 0 0 0
|
| 59 |
+
10 11 1 0 0 0
|
| 60 |
+
10 12 1 0 0 0
|
| 61 |
+
10 20 2 0 0 0
|
| 62 |
+
3 21 1 0 0 0
|
| 63 |
+
4 22 1 0 0 0
|
| 64 |
+
5 23 1 0 0 0
|
| 65 |
+
6 24 1 0 0 0
|
| 66 |
+
7 25 1 0 0 0
|
| 67 |
+
8 26 1 0 0 0
|
| 68 |
+
9 27 1 0 0 0
|
| 69 |
+
9 28 1 0 0 0
|
| 70 |
+
11 29 1 0 0 0
|
| 71 |
+
11 30 1 0 0 0
|
| 72 |
+
11 31 1 0 0 0
|
| 73 |
+
12 32 1 0 0 0
|
| 74 |
+
13 33 1 0 0 0
|
| 75 |
+
15 34 1 0 0 0
|
| 76 |
+
17 35 1 0 0 0
|
| 77 |
+
18 36 1 0 0 0
|
| 78 |
+
19 37 1 0 0 0
|
| 79 |
+
M END
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| 80 |
+
$$$$
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6ckl/6ckl_protein_alphafold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ckl/6ckl_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ckl/6ckl_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ckl/6ckl_rdkit_ligand.pdb
ADDED
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| 1 |
+
COMPND 6ckl_ligand
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| 2 |
+
HETATM 1 C1 UNL 1 0.843 3.855 0.225 1.00 0.00 C
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| 3 |
+
HETATM 2 C2 UNL 1 0.199 2.594 -0.157 1.00 0.00 C
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| 4 |
+
HETATM 3 C3 UNL 1 -1.129 2.522 -0.212 1.00 0.00 C
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| 5 |
+
HETATM 4 C4 UNL 1 -1.809 1.260 -0.596 1.00 0.00 C
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| 6 |
+
HETATM 5 C5 UNL 1 -0.921 0.045 -0.270 1.00 0.00 C
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| 7 |
+
HETATM 6 C6 UNL 1 0.361 0.280 -0.983 1.00 0.00 C
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| 8 |
+
HETATM 7 C7 UNL 1 1.326 -0.829 -1.018 1.00 0.00 C
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| 9 |
+
HETATM 8 C8 UNL 1 2.013 -1.198 0.234 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 2.911 -0.130 0.803 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -2.136 -2.020 0.269 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 -2.900 -3.242 -0.077 1.00 0.00 C
|
| 13 |
+
HETATM 12 N1 UNL 1 -1.649 -1.106 -0.702 1.00 0.00 N
|
| 14 |
+
HETATM 13 O1 UNL 1 0.121 4.978 0.532 1.00 0.00 O
|
| 15 |
+
HETATM 14 O2 UNL 1 2.090 3.895 0.269 1.00 0.00 O
|
| 16 |
+
HETATM 15 O3 UNL 1 -3.024 1.099 0.037 1.00 0.00 O
|
| 17 |
+
HETATM 16 O4 UNL 1 0.943 1.464 -0.465 1.00 0.00 O
|
| 18 |
+
HETATM 17 O5 UNL 1 0.701 -1.967 -1.534 1.00 0.00 O
|
| 19 |
+
HETATM 18 O6 UNL 1 1.158 -1.697 1.215 1.00 0.00 O
|
| 20 |
+
HETATM 19 O7 UNL 1 3.690 -0.644 1.840 1.00 0.00 O
|
| 21 |
+
HETATM 20 O8 UNL 1 -1.926 -1.812 1.495 1.00 0.00 O
|
| 22 |
+
HETATM 21 H1 UNL 1 -1.700 3.408 0.029 1.00 0.00 H
|
| 23 |
+
HETATM 22 H2 UNL 1 -1.980 1.322 -1.699 1.00 0.00 H
|
| 24 |
+
HETATM 23 H3 UNL 1 -0.825 0.068 0.841 1.00 0.00 H
|
| 25 |
+
HETATM 24 H4 UNL 1 0.098 0.532 -2.054 1.00 0.00 H
|
| 26 |
+
HETATM 25 H5 UNL 1 2.119 -0.567 -1.775 1.00 0.00 H
|
| 27 |
+
HETATM 26 H6 UNL 1 2.695 -2.067 -0.015 1.00 0.00 H
|
| 28 |
+
HETATM 27 H7 UNL 1 3.582 0.317 0.068 1.00 0.00 H
|
| 29 |
+
HETATM 28 H8 UNL 1 2.236 0.631 1.295 1.00 0.00 H
|
| 30 |
+
HETATM 29 H9 UNL 1 -3.899 -3.133 0.420 1.00 0.00 H
|
| 31 |
+
HETATM 30 H10 UNL 1 -3.004 -3.398 -1.153 1.00 0.00 H
|
| 32 |
+
HETATM 31 H11 UNL 1 -2.400 -4.091 0.446 1.00 0.00 H
|
| 33 |
+
HETATM 32 H12 UNL 1 -1.820 -1.275 -1.708 1.00 0.00 H
|
| 34 |
+
HETATM 33 H13 UNL 1 0.487 5.790 1.009 1.00 0.00 H
|
| 35 |
+
HETATM 34 H14 UNL 1 -2.962 1.342 0.992 1.00 0.00 H
|
| 36 |
+
HETATM 35 H15 UNL 1 0.541 -2.644 -0.826 1.00 0.00 H
|
| 37 |
+
HETATM 36 H16 UNL 1 1.605 -2.334 1.818 1.00 0.00 H
|
| 38 |
+
HETATM 37 H17 UNL 1 4.365 -1.248 1.406 1.00 0.00 H
|
| 39 |
+
CONECT 1 2 13 14 14
|
| 40 |
+
CONECT 2 3 3 16
|
| 41 |
+
CONECT 3 4 21
|
| 42 |
+
CONECT 4 5 15 22
|
| 43 |
+
CONECT 5 6 12 23
|
| 44 |
+
CONECT 6 7 16 24
|
| 45 |
+
CONECT 7 8 17 25
|
| 46 |
+
CONECT 8 9 18 26
|
| 47 |
+
CONECT 9 19 27 28
|
| 48 |
+
CONECT 10 11 12 20 20
|
| 49 |
+
CONECT 11 29 30 31
|
| 50 |
+
CONECT 12 32
|
| 51 |
+
CONECT 13 33
|
| 52 |
+
CONECT 15 34
|
| 53 |
+
CONECT 17 35
|
| 54 |
+
CONECT 18 36
|
| 55 |
+
CONECT 19 37
|
| 56 |
+
END
|
6cyg/6cyg_ligand.mol2
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:50 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6cyg_ligand
|
| 7 |
+
39 41 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O53 -6.3390 124.9580 47.4540 O.3 1 N5O -0.3930
|
| 14 |
+
2 C52 -5.1840 124.4800 46.7580 C.3 1 N5O 0.0643
|
| 15 |
+
3 C51 -4.5210 123.4350 47.6020 C.3 1 N5O 0.0541
|
| 16 |
+
4 N5' -3.9180 124.0800 48.8040 N.am 1 N5O -0.2826
|
| 17 |
+
5 C5' -2.5590 124.4970 48.7360 C.2 1 N5O 0.2081
|
| 18 |
+
6 O5' -1.9330 124.3150 47.7320 O.2 1 N5O -0.3941
|
| 19 |
+
7 C4' -1.9200 125.0960 49.9030 C.3 1 N5O 0.1788
|
| 20 |
+
8 O4' -1.0870 124.0470 50.6010 O.3 1 N5O -0.3181
|
| 21 |
+
9 C3' -0.8960 126.2560 49.5960 C.3 1 N5O 0.1295
|
| 22 |
+
10 O3' -1.6080 127.6050 49.5560 O.3 1 N5O -0.3840
|
| 23 |
+
11 C2' -0.0920 126.1850 50.5280 C.3 1 N5O 0.1408
|
| 24 |
+
12 O2' -0.5850 126.9020 51.7410 O.3 1 N5O -0.3834
|
| 25 |
+
13 C1' 0.0350 124.5870 50.8840 C.3 1 N5O 0.2035
|
| 26 |
+
14 N9 1.1070 124.0350 50.1120 N.pl3 1 N5O -0.1918
|
| 27 |
+
15 C8 1.0320 123.5250 48.8500 C.2 1 N5O 0.1123
|
| 28 |
+
16 N7 2.2660 123.1380 48.4780 N.2 1 N5O -0.2958
|
| 29 |
+
17 C5 3.1380 123.4080 49.5120 C.ar 1 N5O 0.1045
|
| 30 |
+
18 C4 2.4060 123.9760 50.5390 C.ar 1 N5O 0.1613
|
| 31 |
+
19 N3 3.0340 124.3440 51.7120 N.ar 1 N5O -0.2714
|
| 32 |
+
20 C2 4.3460 124.1470 51.8680 C.ar 1 N5O 0.0533
|
| 33 |
+
21 N1 5.0790 123.5890 50.8600 N.ar 1 N5O -0.2698
|
| 34 |
+
22 C6 4.5120 123.2060 49.7000 C.ar 1 N5O 0.1298
|
| 35 |
+
23 N6 5.3290 122.6620 48.6890 N.pl3 1 N5O -0.3152
|
| 36 |
+
24 H1 -6.0737 125.3321 48.2860 H 1 N5O 0.2095
|
| 37 |
+
25 H2 -4.4864 125.3119 46.5810 H 1 N5O 0.0577
|
| 38 |
+
26 H3 -5.4854 124.0429 45.7946 H 1 N5O 0.0577
|
| 39 |
+
27 H4 -3.7328 122.9371 47.0182 H 1 N5O 0.0542
|
| 40 |
+
28 H5 -5.2671 122.6917 47.9196 H 1 N5O 0.0542
|
| 41 |
+
29 H6 -4.4550 124.2160 49.6366 H 1 N5O 0.1852
|
| 42 |
+
30 H7 -2.7069 125.4741 50.5721 H 1 N5O 0.0869
|
| 43 |
+
31 H8 -0.3890 126.0865 48.6347 H 1 N5O 0.0673
|
| 44 |
+
32 H9 -2.0180 127.7705 50.3968 H 1 N5O 0.2102
|
| 45 |
+
33 H10 0.8810 126.5979 50.2234 H 1 N5O 0.0678
|
| 46 |
+
34 H11 -0.7205 127.8188 51.5323 H 1 N5O 0.2101
|
| 47 |
+
35 H12 0.2497 124.4506 51.9542 H 1 N5O 0.0998
|
| 48 |
+
36 H13 0.1289 123.4446 48.2467 H 1 N5O 0.1349
|
| 49 |
+
37 H14 4.8294 124.4305 52.7959 H 1 N5O 0.0996
|
| 50 |
+
38 H15 6.3359 122.5258 48.8581 H 1 N5O 0.1820
|
| 51 |
+
39 H16 4.9193 122.4005 47.7809 H 1 N5O 0.1820
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 1
|
| 54 |
+
2 2 3 1
|
| 55 |
+
3 3 4 1
|
| 56 |
+
4 4 5 am
|
| 57 |
+
5 5 6 2
|
| 58 |
+
6 5 7 1
|
| 59 |
+
7 7 8 1
|
| 60 |
+
8 7 9 1
|
| 61 |
+
9 8 13 1
|
| 62 |
+
10 9 10 1
|
| 63 |
+
11 9 11 1
|
| 64 |
+
12 11 12 1
|
| 65 |
+
13 11 13 1
|
| 66 |
+
14 13 14 1
|
| 67 |
+
15 14 15 1
|
| 68 |
+
16 14 18 1
|
| 69 |
+
17 15 16 2
|
| 70 |
+
18 16 17 1
|
| 71 |
+
19 17 18 ar
|
| 72 |
+
20 17 22 ar
|
| 73 |
+
21 18 19 ar
|
| 74 |
+
22 19 20 ar
|
| 75 |
+
23 20 21 ar
|
| 76 |
+
24 21 22 ar
|
| 77 |
+
25 22 23 1
|
| 78 |
+
26 1 24 1
|
| 79 |
+
27 2 25 1
|
| 80 |
+
28 2 26 1
|
| 81 |
+
29 3 27 1
|
| 82 |
+
30 3 28 1
|
| 83 |
+
31 4 29 1
|
| 84 |
+
32 7 30 1
|
| 85 |
+
33 9 31 1
|
| 86 |
+
34 10 32 1
|
| 87 |
+
35 11 33 1
|
| 88 |
+
36 12 34 1
|
| 89 |
+
37 13 35 1
|
| 90 |
+
38 15 36 1
|
| 91 |
+
39 20 37 1
|
| 92 |
+
40 23 38 1
|
| 93 |
+
41 23 39 1
|
| 94 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 95 |
+
1 N5O 1
|
| 96 |
+
|
6cyg/6cyg_ligand.sdf
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6cyg_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.3390 124.9580 47.4540 O 0 0 0 0 0
|
| 6 |
+
-5.1840 124.4800 46.7580 C 0 0 0 0 0
|
| 7 |
+
-4.5210 123.4350 47.6020 C 0 0 0 0 0
|
| 8 |
+
-3.9180 124.0800 48.8040 N 0 0 0 0 0
|
| 9 |
+
-2.5590 124.4970 48.7360 C 0 0 0 0 0
|
| 10 |
+
-1.9330 124.3150 47.7320 O 0 0 0 0 0
|
| 11 |
+
-1.9200 125.0960 49.9030 C 0 0 0 0 0
|
| 12 |
+
-1.0870 124.0470 50.6010 O 0 0 0 0 0
|
| 13 |
+
-0.8960 126.2560 49.5960 C 0 0 0 0 0
|
| 14 |
+
-1.6080 127.6050 49.5560 O 0 0 0 0 0
|
| 15 |
+
-0.0920 126.1850 50.5280 C 0 0 0 0 0
|
| 16 |
+
-0.5850 126.9020 51.7410 O 0 0 0 0 0
|
| 17 |
+
0.0350 124.5870 50.8840 C 0 0 0 0 0
|
| 18 |
+
1.1070 124.0350 50.1120 N 0 0 0 0 0
|
| 19 |
+
1.0320 123.5250 48.8500 C 0 0 0 0 0
|
| 20 |
+
2.2660 123.1380 48.4780 N 0 0 0 0 0
|
| 21 |
+
3.1380 123.4080 49.5120 C 0 0 0 0 0
|
| 22 |
+
2.4060 123.9760 50.5390 C 0 0 0 0 0
|
| 23 |
+
3.0340 124.3440 51.7120 N 0 0 0 0 0
|
| 24 |
+
4.3460 124.1470 51.8680 C 0 0 0 0 0
|
| 25 |
+
5.0790 123.5890 50.8600 N 0 0 0 0 0
|
| 26 |
+
4.5120 123.2060 49.7000 C 0 0 0 0 0
|
| 27 |
+
5.3290 122.6620 48.6890 N 0 0 0 0 0
|
| 28 |
+
-6.7752 125.6295 46.9245 H 0 0 0 0 0
|
| 29 |
+
-4.4934 125.3028 46.5729 H 0 0 0 0 0
|
| 30 |
+
-5.4770 124.0534 45.7987 H 0 0 0 0 0
|
| 31 |
+
-3.7405 122.9406 47.0236 H 0 0 0 0 0
|
| 32 |
+
-5.2597 122.6976 47.9161 H 0 0 0 0 0
|
| 33 |
+
-4.4657 124.2187 49.6532 H 0 0 0 0 0
|
| 34 |
+
-2.7506 125.4986 50.4827 H 0 0 0 0 0
|
| 35 |
+
-0.4092 126.1603 48.6255 H 0 0 0 0 0
|
| 36 |
+
-0.9697 128.2970 49.3683 H 0 0 0 0 0
|
| 37 |
+
0.8558 126.6408 50.2417 H 0 0 0 0 0
|
| 38 |
+
0.0652 126.8251 52.4431 H 0 0 0 0 0
|
| 39 |
+
0.2581 124.4097 51.9361 H 0 0 0 0 0
|
| 40 |
+
0.1281 123.4445 48.2462 H 0 0 0 0 0
|
| 41 |
+
4.8321 124.4320 52.8011 H 0 0 0 0 0
|
| 42 |
+
4.9233 122.4031 47.7897 H 0 0 0 0 0
|
| 43 |
+
6.3261 122.5271 48.8565 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
2 3 1 0 0 0
|
| 46 |
+
3 4 1 0 0 0
|
| 47 |
+
4 5 1 0 0 0
|
| 48 |
+
5 6 2 0 0 0
|
| 49 |
+
5 7 1 0 0 0
|
| 50 |
+
7 8 1 0 0 0
|
| 51 |
+
7 9 1 0 0 0
|
| 52 |
+
8 13 1 0 0 0
|
| 53 |
+
9 10 1 0 0 0
|
| 54 |
+
9 11 1 0 0 0
|
| 55 |
+
11 12 1 0 0 0
|
| 56 |
+
11 13 1 0 0 0
|
| 57 |
+
13 14 1 0 0 0
|
| 58 |
+
14 15 4 0 0 0
|
| 59 |
+
14 18 4 0 0 0
|
| 60 |
+
15 16 4 0 0 0
|
| 61 |
+
16 17 4 0 0 0
|
| 62 |
+
17 18 4 0 0 0
|
| 63 |
+
17 22 4 0 0 0
|
| 64 |
+
18 19 4 0 0 0
|
| 65 |
+
19 20 4 0 0 0
|
| 66 |
+
20 21 4 0 0 0
|
| 67 |
+
21 22 4 0 0 0
|
| 68 |
+
22 23 1 0 0 0
|
| 69 |
+
1 24 1 0 0 0
|
| 70 |
+
2 25 1 0 0 0
|
| 71 |
+
2 26 1 0 0 0
|
| 72 |
+
3 27 1 0 0 0
|
| 73 |
+
3 28 1 0 0 0
|
| 74 |
+
4 29 1 0 0 0
|
| 75 |
+
7 30 1 0 0 0
|
| 76 |
+
9 31 1 0 0 0
|
| 77 |
+
10 32 1 0 0 0
|
| 78 |
+
11 33 1 0 0 0
|
| 79 |
+
12 34 1 0 0 0
|
| 80 |
+
13 35 1 0 0 0
|
| 81 |
+
15 36 1 0 0 0
|
| 82 |
+
20 37 1 0 0 0
|
| 83 |
+
23 38 1 0 0 0
|
| 84 |
+
23 39 1 0 0 0
|
| 85 |
+
M END
|
| 86 |
+
$$$$
|
6cyg/6cyg_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6cyg/6cyg_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6cyg/6cyg_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6cyg/6cyg_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
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|
|
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|
|
|
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|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6cyg_ligand
|
| 2 |
+
HETATM 1 O1 UNL 1 5.886 1.179 2.936 1.00 0.00 O
|
| 3 |
+
HETATM 2 C1 UNL 1 4.807 0.467 2.412 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 3.837 1.458 1.854 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 2.663 0.827 1.276 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 2.721 -0.084 0.208 1.00 0.00 C
|
| 7 |
+
HETATM 6 O2 UNL 1 3.848 -0.368 -0.274 1.00 0.00 O
|
| 8 |
+
HETATM 7 C4 UNL 1 1.545 -0.744 -0.404 1.00 0.00 C
|
| 9 |
+
HETATM 8 O3 UNL 1 0.353 -0.357 0.206 1.00 0.00 O
|
| 10 |
+
HETATM 9 C5 UNL 1 1.304 -0.239 -1.833 1.00 0.00 C
|
| 11 |
+
HETATM 10 O4 UNL 1 2.189 -0.786 -2.732 1.00 0.00 O
|
| 12 |
+
HETATM 11 C6 UNL 1 -0.125 -0.702 -2.050 1.00 0.00 C
|
| 13 |
+
HETATM 12 O5 UNL 1 -0.120 -1.975 -2.661 1.00 0.00 O
|
| 14 |
+
HETATM 13 C7 UNL 1 -0.614 -0.850 -0.627 1.00 0.00 C
|
| 15 |
+
HETATM 14 N2 UNL 1 -1.896 -0.197 -0.470 1.00 0.00 N
|
| 16 |
+
HETATM 15 C8 UNL 1 -2.185 0.985 -1.045 1.00 0.00 C
|
| 17 |
+
HETATM 16 N3 UNL 1 -3.449 1.347 -0.724 1.00 0.00 N
|
| 18 |
+
HETATM 17 C9 UNL 1 -3.960 0.391 0.057 1.00 0.00 C
|
| 19 |
+
HETATM 18 C10 UNL 1 -2.981 -0.577 0.214 1.00 0.00 C
|
| 20 |
+
HETATM 19 N4 UNL 1 -3.169 -1.688 0.949 1.00 0.00 N
|
| 21 |
+
HETATM 20 C11 UNL 1 -4.368 -1.841 1.547 1.00 0.00 C
|
| 22 |
+
HETATM 21 N5 UNL 1 -5.335 -0.912 1.408 1.00 0.00 N
|
| 23 |
+
HETATM 22 C12 UNL 1 -5.179 0.209 0.681 1.00 0.00 C
|
| 24 |
+
HETATM 23 N6 UNL 1 -6.172 1.196 0.518 1.00 0.00 N
|
| 25 |
+
HETATM 24 H1 UNL 1 6.078 1.938 2.306 1.00 0.00 H
|
| 26 |
+
HETATM 25 H2 UNL 1 5.228 -0.174 1.603 1.00 0.00 H
|
| 27 |
+
HETATM 26 H3 UNL 1 4.393 -0.132 3.244 1.00 0.00 H
|
| 28 |
+
HETATM 27 H4 UNL 1 4.352 1.972 0.999 1.00 0.00 H
|
| 29 |
+
HETATM 28 H5 UNL 1 3.590 2.232 2.578 1.00 0.00 H
|
| 30 |
+
HETATM 29 H6 UNL 1 1.735 1.067 1.680 1.00 0.00 H
|
| 31 |
+
HETATM 30 H7 UNL 1 1.652 -1.839 -0.491 1.00 0.00 H
|
| 32 |
+
HETATM 31 H8 UNL 1 1.307 0.871 -1.845 1.00 0.00 H
|
| 33 |
+
HETATM 32 H9 UNL 1 2.766 -0.080 -3.127 1.00 0.00 H
|
| 34 |
+
HETATM 33 H10 UNL 1 -0.721 0.009 -2.644 1.00 0.00 H
|
| 35 |
+
HETATM 34 H11 UNL 1 0.009 -2.683 -1.969 1.00 0.00 H
|
| 36 |
+
HETATM 35 H12 UNL 1 -0.773 -1.924 -0.370 1.00 0.00 H
|
| 37 |
+
HETATM 36 H13 UNL 1 -1.548 1.606 -1.682 1.00 0.00 H
|
| 38 |
+
HETATM 37 H14 UNL 1 -4.604 -2.715 2.163 1.00 0.00 H
|
| 39 |
+
HETATM 38 H15 UNL 1 -6.005 2.151 0.865 1.00 0.00 H
|
| 40 |
+
HETATM 39 H16 UNL 1 -7.060 0.958 0.051 1.00 0.00 H
|
| 41 |
+
CONECT 1 2 24
|
| 42 |
+
CONECT 2 3 25 26
|
| 43 |
+
CONECT 3 4 27 28
|
| 44 |
+
CONECT 4 5 29
|
| 45 |
+
CONECT 5 6 6 7
|
| 46 |
+
CONECT 7 8 9 30
|
| 47 |
+
CONECT 8 13
|
| 48 |
+
CONECT 9 10 11 31
|
| 49 |
+
CONECT 10 32
|
| 50 |
+
CONECT 11 12 13 33
|
| 51 |
+
CONECT 12 34
|
| 52 |
+
CONECT 13 14 35
|
| 53 |
+
CONECT 14 15 18
|
| 54 |
+
CONECT 15 16 16 36
|
| 55 |
+
CONECT 16 17
|
| 56 |
+
CONECT 17 18 18 22
|
| 57 |
+
CONECT 18 19
|
| 58 |
+
CONECT 19 20 20
|
| 59 |
+
CONECT 20 21 37
|
| 60 |
+
CONECT 21 22 22
|
| 61 |
+
CONECT 22 23
|
| 62 |
+
CONECT 23 38 39
|
| 63 |
+
END
|
6cyh/6cyh_ligand.mol2
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:50 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6cyh_ligand
|
| 7 |
+
41 43 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N53 57.7510 211.8830 48.9900 N.4 1 N5A 0.2200
|
| 14 |
+
2 C52 57.8930 213.0170 48.1580 C.3 1 N5A -0.0148
|
| 15 |
+
3 C51 59.3040 213.0480 47.4780 C.3 1 N5A 0.0708
|
| 16 |
+
4 N5' 60.2250 213.5470 48.4470 N.am 1 N5A -0.2796
|
| 17 |
+
5 C5' 61.5560 213.0180 48.6060 C.2 1 N5A 0.2082
|
| 18 |
+
6 O5' 61.9280 212.0640 47.8810 O.2 1 N5A -0.3941
|
| 19 |
+
7 C4' 62.3680 213.6130 49.6400 C.3 1 N5A 0.1788
|
| 20 |
+
8 O4' 63.1730 212.3480 50.3530 O.3 1 N5A -0.3181
|
| 21 |
+
9 C3' 63.3430 214.4230 49.2160 C.3 1 N5A 0.1295
|
| 22 |
+
10 O3' 62.8840 215.7950 49.0710 O.3 1 N5A -0.3840
|
| 23 |
+
11 C2' 64.3460 214.3340 50.4140 C.3 1 N5A 0.1408
|
| 24 |
+
12 O2' 63.9050 215.0620 51.4740 O.3 1 N5A -0.3834
|
| 25 |
+
13 C1' 64.3310 212.7970 50.7600 C.3 1 N5A 0.2035
|
| 26 |
+
14 N9 65.4160 212.1660 50.0070 N.pl3 1 N5A -0.1918
|
| 27 |
+
15 C8 65.3490 211.5110 48.8090 C.2 1 N5A 0.1123
|
| 28 |
+
16 N7 66.5970 211.1040 48.4530 N.2 1 N5A -0.2958
|
| 29 |
+
17 C5 67.4730 211.4980 49.4470 C.ar 1 N5A 0.1045
|
| 30 |
+
18 C4 66.7230 212.1700 50.4110 C.ar 1 N5A 0.1613
|
| 31 |
+
19 N3 67.3200 212.7030 51.5650 N.ar 1 N5A -0.2714
|
| 32 |
+
20 C2 68.6200 212.5650 51.7270 C.ar 1 N5A 0.0533
|
| 33 |
+
21 N1 69.3880 211.9140 50.7940 N.ar 1 N5A -0.2698
|
| 34 |
+
22 C6 68.8510 211.3840 49.6560 C.ar 1 N5A 0.1298
|
| 35 |
+
23 N6 69.7300 210.7160 48.6960 N.pl3 1 N5A -0.3152
|
| 36 |
+
24 H1 56.8361 211.8892 49.4131 H 1 N5A 0.1995
|
| 37 |
+
25 H2 58.4549 211.9051 49.7112 H 1 N5A 0.1995
|
| 38 |
+
26 H3 57.8606 211.0461 48.4390 H 1 N5A 0.1995
|
| 39 |
+
27 H4 57.7675 213.9255 48.7653 H 1 N5A 0.0833
|
| 40 |
+
28 H5 57.1190 212.9881 47.3770 H 1 N5A 0.0833
|
| 41 |
+
29 H6 59.2852 213.7096 46.5994 H 1 N5A 0.0573
|
| 42 |
+
30 H7 59.5956 212.0339 47.1672 H 1 N5A 0.0573
|
| 43 |
+
31 H8 59.9341 214.2965 49.0417 H 1 N5A 0.1853
|
| 44 |
+
32 H9 61.7236 214.1462 50.3545 H 1 N5A 0.0869
|
| 45 |
+
33 H10 63.7860 214.0701 48.2730 H 1 N5A 0.0673
|
| 46 |
+
34 H11 62.5750 216.1148 49.9105 H 1 N5A 0.2102
|
| 47 |
+
35 H12 65.3511 214.6718 50.1214 H 1 N5A 0.0678
|
| 48 |
+
36 H13 64.5294 214.9921 52.1865 H 1 N5A 0.2101
|
| 49 |
+
37 H14 64.4598 212.6264 51.8390 H 1 N5A 0.0998
|
| 50 |
+
38 H15 64.4412 211.3420 48.2317 H 1 N5A 0.1349
|
| 51 |
+
39 H16 69.0919 212.9731 52.6135 H 1 N5A 0.0996
|
| 52 |
+
40 H17 70.7409 210.6504 48.8824 H 1 N5A 0.1820
|
| 53 |
+
41 H18 69.3380 210.3113 47.8338 H 1 N5A 0.1820
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 2 1
|
| 56 |
+
2 2 3 1
|
| 57 |
+
3 3 4 1
|
| 58 |
+
4 4 5 am
|
| 59 |
+
5 5 6 2
|
| 60 |
+
6 5 7 1
|
| 61 |
+
7 7 8 1
|
| 62 |
+
8 7 9 1
|
| 63 |
+
9 8 13 1
|
| 64 |
+
10 9 10 1
|
| 65 |
+
11 9 11 1
|
| 66 |
+
12 11 12 1
|
| 67 |
+
13 11 13 1
|
| 68 |
+
14 13 14 1
|
| 69 |
+
15 14 15 1
|
| 70 |
+
16 14 18 1
|
| 71 |
+
17 15 16 2
|
| 72 |
+
18 16 17 1
|
| 73 |
+
19 17 18 ar
|
| 74 |
+
20 17 22 ar
|
| 75 |
+
21 18 19 ar
|
| 76 |
+
22 19 20 ar
|
| 77 |
+
23 20 21 ar
|
| 78 |
+
24 21 22 ar
|
| 79 |
+
25 22 23 1
|
| 80 |
+
26 1 24 1
|
| 81 |
+
27 1 25 1
|
| 82 |
+
28 1 26 1
|
| 83 |
+
29 2 27 1
|
| 84 |
+
30 2 28 1
|
| 85 |
+
31 3 29 1
|
| 86 |
+
32 3 30 1
|
| 87 |
+
33 4 31 1
|
| 88 |
+
34 7 32 1
|
| 89 |
+
35 9 33 1
|
| 90 |
+
36 10 34 1
|
| 91 |
+
37 11 35 1
|
| 92 |
+
38 12 36 1
|
| 93 |
+
39 13 37 1
|
| 94 |
+
40 15 38 1
|
| 95 |
+
41 20 39 1
|
| 96 |
+
42 23 40 1
|
| 97 |
+
43 23 41 1
|
| 98 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 99 |
+
1 N5A 1
|
| 100 |
+
|
6cyh/6cyh_ligand.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6cyh_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
57.7510 211.8830 48.9900 N 0 3 0 0 0
|
| 6 |
+
57.8930 213.0170 48.1580 C 0 0 0 0 0
|
| 7 |
+
59.3040 213.0480 47.4780 C 0 0 0 0 0
|
| 8 |
+
60.2250 213.5470 48.4470 N 0 0 0 0 0
|
| 9 |
+
61.5560 213.0180 48.6060 C 0 0 0 0 0
|
| 10 |
+
61.9280 212.0640 47.8810 O 0 0 0 0 0
|
| 11 |
+
62.3680 213.6130 49.6400 C 0 0 0 0 0
|
| 12 |
+
63.1730 212.3480 50.3530 O 0 0 0 0 0
|
| 13 |
+
63.3430 214.4230 49.2160 C 0 0 0 0 0
|
| 14 |
+
62.8840 215.7950 49.0710 O 0 0 0 0 0
|
| 15 |
+
64.3460 214.3340 50.4140 C 0 0 0 0 0
|
| 16 |
+
63.9050 215.0620 51.4740 O 0 0 0 0 0
|
| 17 |
+
64.3310 212.7970 50.7600 C 0 0 0 0 0
|
| 18 |
+
65.4160 212.1660 50.0070 N 0 0 0 0 0
|
| 19 |
+
65.3490 211.5110 48.8090 C 0 0 0 0 0
|
| 20 |
+
66.5970 211.1040 48.4530 N 0 0 0 0 0
|
| 21 |
+
67.4730 211.4980 49.4470 C 0 0 0 0 0
|
| 22 |
+
66.7230 212.1700 50.4110 C 0 0 0 0 0
|
| 23 |
+
67.3200 212.7030 51.5650 N 0 0 0 0 0
|
| 24 |
+
68.6200 212.5650 51.7270 C 0 0 0 0 0
|
| 25 |
+
69.3880 211.9140 50.7940 N 0 0 0 0 0
|
| 26 |
+
68.8510 211.3840 49.6560 C 0 0 0 0 0
|
| 27 |
+
69.7300 210.7160 48.6960 N 0 0 0 0 0
|
| 28 |
+
56.8250 211.8903 49.4176 H 0 0 0 0 0
|
| 29 |
+
57.8622 211.0369 48.4314 H 0 0 0 0 0
|
| 30 |
+
58.4637 211.9065 49.7193 H 0 0 0 0 0
|
| 31 |
+
57.7816 213.9128 48.7690 H 0 0 0 0 0
|
| 32 |
+
57.1322 212.9740 47.3786 H 0 0 0 0 0
|
| 33 |
+
59.2916 213.6859 46.5943 H 0 0 0 0 0
|
| 34 |
+
59.5946 212.0505 47.1484 H 0 0 0 0 0
|
| 35 |
+
59.9283 214.3115 49.0536 H 0 0 0 0 0
|
| 36 |
+
61.6946 214.2001 50.2645 H 0 0 0 0 0
|
| 37 |
+
63.7438 214.1447 48.2413 H 0 0 0 0 0
|
| 38 |
+
63.6103 216.3437 48.7659 H 0 0 0 0 0
|
| 39 |
+
65.3361 214.7232 50.1765 H 0 0 0 0 0
|
| 40 |
+
64.5360 214.9914 52.1940 H 0 0 0 0 0
|
| 41 |
+
64.4683 212.5929 51.8219 H 0 0 0 0 0
|
| 42 |
+
64.4403 211.3419 48.2312 H 0 0 0 0 0
|
| 43 |
+
69.0946 212.9753 52.6184 H 0 0 0 0 0
|
| 44 |
+
69.3418 210.3153 47.8421 H 0 0 0 0 0
|
| 45 |
+
70.7311 210.6510 48.8806 H 0 0 0 0 0
|
| 46 |
+
1 2 1 0 0 0
|
| 47 |
+
2 3 1 0 0 0
|
| 48 |
+
3 4 1 0 0 0
|
| 49 |
+
4 5 1 0 0 0
|
| 50 |
+
5 6 2 0 0 0
|
| 51 |
+
5 7 1 0 0 0
|
| 52 |
+
7 8 1 0 0 0
|
| 53 |
+
7 9 1 0 0 0
|
| 54 |
+
8 13 1 0 0 0
|
| 55 |
+
9 10 1 0 0 0
|
| 56 |
+
9 11 1 0 0 0
|
| 57 |
+
11 12 1 0 0 0
|
| 58 |
+
11 13 1 0 0 0
|
| 59 |
+
13 14 1 0 0 0
|
| 60 |
+
14 15 4 0 0 0
|
| 61 |
+
14 18 4 0 0 0
|
| 62 |
+
15 16 4 0 0 0
|
| 63 |
+
16 17 4 0 0 0
|
| 64 |
+
17 18 4 0 0 0
|
| 65 |
+
17 22 4 0 0 0
|
| 66 |
+
18 19 4 0 0 0
|
| 67 |
+
19 20 4 0 0 0
|
| 68 |
+
20 21 4 0 0 0
|
| 69 |
+
21 22 4 0 0 0
|
| 70 |
+
22 23 1 0 0 0
|
| 71 |
+
1 24 1 0 0 0
|
| 72 |
+
1 25 1 0 0 0
|
| 73 |
+
1 26 1 0 0 0
|
| 74 |
+
2 27 1 0 0 0
|
| 75 |
+
2 28 1 0 0 0
|
| 76 |
+
3 29 1 0 0 0
|
| 77 |
+
3 30 1 0 0 0
|
| 78 |
+
4 31 1 0 0 0
|
| 79 |
+
7 32 1 0 0 0
|
| 80 |
+
9 33 1 0 0 0
|
| 81 |
+
10 34 1 0 0 0
|
| 82 |
+
11 35 1 0 0 0
|
| 83 |
+
12 36 1 0 0 0
|
| 84 |
+
13 37 1 0 0 0
|
| 85 |
+
15 38 1 0 0 0
|
| 86 |
+
20 39 1 0 0 0
|
| 87 |
+
23 40 1 0 0 0
|
| 88 |
+
23 41 1 0 0 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
6cyh/6cyh_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6cyh/6cyh_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6cyh/6cyh_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6cyh/6cyh_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6cyh_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -5.893 0.460 0.646 1.00 0.00 N1+
|
| 3 |
+
HETATM 2 C1 UNL 1 -5.224 1.679 0.249 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -4.064 1.364 -0.679 1.00 0.00 C
|
| 5 |
+
HETATM 4 N2 UNL 1 -3.116 0.507 -0.001 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 -1.947 0.090 -0.697 1.00 0.00 C
|
| 7 |
+
HETATM 6 O1 UNL 1 -1.693 0.425 -1.867 1.00 0.00 O
|
| 8 |
+
HETATM 7 C4 UNL 1 -0.999 -0.784 0.023 1.00 0.00 C
|
| 9 |
+
HETATM 8 O2 UNL 1 0.099 -1.118 -0.769 1.00 0.00 O
|
| 10 |
+
HETATM 9 C5 UNL 1 -0.313 0.019 1.132 1.00 0.00 C
|
| 11 |
+
HETATM 10 O3 UNL 1 -1.130 0.142 2.245 1.00 0.00 O
|
| 12 |
+
HETATM 11 C6 UNL 1 0.872 -0.887 1.415 1.00 0.00 C
|
| 13 |
+
HETATM 12 O4 UNL 1 0.468 -1.790 2.424 1.00 0.00 O
|
| 14 |
+
HETATM 13 C7 UNL 1 1.054 -1.608 0.094 1.00 0.00 C
|
| 15 |
+
HETATM 14 N3 UNL 1 2.414 -1.438 -0.421 1.00 0.00 N
|
| 16 |
+
HETATM 15 C8 UNL 1 3.169 -2.383 -1.010 1.00 0.00 C
|
| 17 |
+
HETATM 16 N4 UNL 1 4.370 -1.854 -1.356 1.00 0.00 N
|
| 18 |
+
HETATM 17 C9 UNL 1 4.391 -0.551 -0.985 1.00 0.00 C
|
| 19 |
+
HETATM 18 C10 UNL 1 3.161 -0.320 -0.406 1.00 0.00 C
|
| 20 |
+
HETATM 19 N5 UNL 1 2.915 0.919 0.056 1.00 0.00 N
|
| 21 |
+
HETATM 20 C11 UNL 1 3.830 1.899 -0.039 1.00 0.00 C
|
| 22 |
+
HETATM 21 N6 UNL 1 5.034 1.650 -0.612 1.00 0.00 N
|
| 23 |
+
HETATM 22 C12 UNL 1 5.349 0.436 -1.097 1.00 0.00 C
|
| 24 |
+
HETATM 23 N7 UNL 1 6.619 0.203 -1.692 1.00 0.00 N
|
| 25 |
+
HETATM 24 H1 UNL 1 -5.364 0.060 1.464 1.00 0.00 H
|
| 26 |
+
HETATM 25 H2 UNL 1 -5.879 -0.183 -0.173 1.00 0.00 H
|
| 27 |
+
HETATM 26 H3 UNL 1 -6.871 0.728 0.922 1.00 0.00 H
|
| 28 |
+
HETATM 27 H4 UNL 1 -4.833 2.173 1.183 1.00 0.00 H
|
| 29 |
+
HETATM 28 H5 UNL 1 -5.909 2.399 -0.232 1.00 0.00 H
|
| 30 |
+
HETATM 29 H6 UNL 1 -4.480 0.782 -1.525 1.00 0.00 H
|
| 31 |
+
HETATM 30 H7 UNL 1 -3.570 2.283 -1.021 1.00 0.00 H
|
| 32 |
+
HETATM 31 H8 UNL 1 -3.291 0.195 1.001 1.00 0.00 H
|
| 33 |
+
HETATM 32 H9 UNL 1 -1.472 -1.654 0.502 1.00 0.00 H
|
| 34 |
+
HETATM 33 H10 UNL 1 -0.005 0.994 0.703 1.00 0.00 H
|
| 35 |
+
HETATM 34 H11 UNL 1 -1.160 1.120 2.480 1.00 0.00 H
|
| 36 |
+
HETATM 35 H12 UNL 1 1.766 -0.331 1.724 1.00 0.00 H
|
| 37 |
+
HETATM 36 H13 UNL 1 0.230 -2.630 1.970 1.00 0.00 H
|
| 38 |
+
HETATM 37 H14 UNL 1 0.852 -2.683 0.269 1.00 0.00 H
|
| 39 |
+
HETATM 38 H15 UNL 1 2.828 -3.411 -1.168 1.00 0.00 H
|
| 40 |
+
HETATM 39 H16 UNL 1 3.578 2.876 0.350 1.00 0.00 H
|
| 41 |
+
HETATM 40 H17 UNL 1 7.158 0.974 -2.116 1.00 0.00 H
|
| 42 |
+
HETATM 41 H18 UNL 1 7.057 -0.755 -1.726 1.00 0.00 H
|
| 43 |
+
CONECT 1 2 24 25 26
|
| 44 |
+
CONECT 2 3 27 28
|
| 45 |
+
CONECT 3 4 29 30
|
| 46 |
+
CONECT 4 5 31
|
| 47 |
+
CONECT 5 6 6 7
|
| 48 |
+
CONECT 7 8 9 32
|
| 49 |
+
CONECT 8 13
|
| 50 |
+
CONECT 9 10 11 33
|
| 51 |
+
CONECT 10 34
|
| 52 |
+
CONECT 11 12 13 35
|
| 53 |
+
CONECT 12 36
|
| 54 |
+
CONECT 13 14 37
|
| 55 |
+
CONECT 14 15 18
|
| 56 |
+
CONECT 15 16 16 38
|
| 57 |
+
CONECT 16 17
|
| 58 |
+
CONECT 17 18 18 22
|
| 59 |
+
CONECT 18 19
|
| 60 |
+
CONECT 19 20 20
|
| 61 |
+
CONECT 20 21 39
|
| 62 |
+
CONECT 21 22 22
|
| 63 |
+
CONECT 22 23
|
| 64 |
+
CONECT 23 40 41
|
| 65 |
+
END
|
6d07/6d07_ligand.mol2
ADDED
|
@@ -0,0 +1,321 @@
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:17:03 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6d07_ligand
|
| 7 |
+
153 152 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 23.3510 19.8250 13.4950 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA 22.0230 20.0140 14.0690 C.3 1 LYS 0.0650
|
| 15 |
+
3 C 21.3920 18.6860 14.4750 C.2 1 LYS 0.2267
|
| 16 |
+
4 O 21.6360 17.6550 13.8550 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB 21.1140 20.7500 13.0820 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG 21.5010 20.5650 11.6250 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD 20.5900 21.3690 10.7080 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE 21.1220 21.4020 9.2840 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ 22.4470 22.0840 9.2060 N.4 1 LYS 0.2185
|
| 22 |
+
10 N 20.5830 18.7250 15.5300 N.am 1 LYS -0.2609
|
| 23 |
+
11 CA 19.8960 17.5430 16.0360 C.3 1 LYS 0.1331
|
| 24 |
+
12 C 18.5590 17.4160 15.3150 C.2 1 LYS 0.2041
|
| 25 |
+
13 O 17.6360 18.2010 15.5590 O.2 1 LYS -0.3944
|
| 26 |
+
14 CB 19.7020 17.6450 17.5470 C.3 1 LYS 0.0045
|
| 27 |
+
15 CG 20.9640 18.0300 18.3090 C.3 1 LYS 0.0412
|
| 28 |
+
16 CD 22.0640 16.9910 18.1880 C.2 1 LYS 0.1737
|
| 29 |
+
17 OE1 21.9950 15.9260 18.7990 O.2 1 LYS -0.3973
|
| 30 |
+
18 NE2 23.0870 17.2970 17.3960 N.am 1 LYS -0.3009
|
| 31 |
+
19 N 18.4550 16.4370 14.4240 N.am 1 LYS -0.2613
|
| 32 |
+
20 CA 17.2480 16.2110 13.6450 C.3 1 LYS 0.1565
|
| 33 |
+
21 C 16.7640 14.7800 13.8330 C.2 1 LYS 0.2065
|
| 34 |
+
22 O 17.4310 13.9430 14.4460 O.2 1 LYS -0.3943
|
| 35 |
+
23 CB 17.4860 16.4790 12.1530 C.3 1 LYS 0.0924
|
| 36 |
+
24 OG1 18.4000 15.5030 11.6380 O.3 1 LYS -0.3874
|
| 37 |
+
25 CG2 18.0570 17.8780 11.9350 C.3 1 LYS -0.0346
|
| 38 |
+
26 N 15.5840 14.5100 13.2820 N.am 1 LYS -0.2639
|
| 39 |
+
27 CA 15.0460 13.1600 13.2150 C.3 1 LYS 0.1282
|
| 40 |
+
28 C 13.9940 13.1190 12.1190 C.2 1 LYS 0.2036
|
| 41 |
+
29 O 13.4090 14.1430 11.7550 O.2 1 LYS -0.3944
|
| 42 |
+
30 CB 14.4500 12.7120 14.5550 C.3 1 LYS -0.0244
|
| 43 |
+
31 N 13.7700 11.9240 11.5900 N.am 1 LYS -0.2637
|
| 44 |
+
32 CA 12.6960 11.7210 10.6300 C.3 1 LYS 0.1311
|
| 45 |
+
33 C 11.4230 11.3390 11.3730 C.2 1 LYS 0.2039
|
| 46 |
+
34 O 11.4300 10.4400 12.2150 O.2 1 LYS -0.3944
|
| 47 |
+
35 CB 13.0710 10.6510 9.6020 C.3 1 LYS -0.0092
|
| 48 |
+
36 CG 14.1160 11.1160 8.5990 C.3 1 LYS -0.0156
|
| 49 |
+
37 CD 14.4880 10.0160 7.6220 C.3 1 LYS 0.0627
|
| 50 |
+
38 NE 15.0650 8.8570 8.2950 N.pl3 1 LYS -0.2723
|
| 51 |
+
39 CZ 16.3500 8.7450 8.6160 C.cat 1 LYS 0.2882
|
| 52 |
+
40 NH1 17.1920 9.7280 8.3300 N.pl3 1 LYS -0.2849
|
| 53 |
+
41 NH2 16.7920 7.6510 9.2230 N.pl3 1 LYS -0.2849
|
| 54 |
+
42 N 10.3400 12.0460 11.0770 N.am 1 LYS -0.2637
|
| 55 |
+
43 CA 9.0640 11.7680 11.6860 C.3 1 LYS 0.1310
|
| 56 |
+
44 CB 8.2220 13.0400 11.8710 C.3 1 LYS -0.0122
|
| 57 |
+
45 CG 7.0730 12.8110 12.8260 C.3 1 LYS -0.0440
|
| 58 |
+
46 CD 6.0450 13.9220 12.6910 C.3 1 LYS -0.0123
|
| 59 |
+
47 CE 6.6950 15.2290 13.1250 C.3 1 LYS -0.0309
|
| 60 |
+
48 NZ 5.8050 16.4460 13.2820 N.4 1 LYS 0.2369
|
| 61 |
+
49 C 8.2600 10.7730 10.8620 C.2 1 LYS 0.2040
|
| 62 |
+
50 O 8.0060 10.9390 9.6670 O.2 1 LYS -0.3944
|
| 63 |
+
51 CM1 4.7520 16.2310 14.3180 C.3 1 LYS -0.0418
|
| 64 |
+
52 CM2 5.1610 16.8330 11.9920 C.3 1 LYS -0.0418
|
| 65 |
+
53 CM3 6.6870 17.5720 13.7250 C.3 1 LYS -0.0418
|
| 66 |
+
54 N 7.8580 9.6940 11.5290 N.am 1 LYS -0.2616
|
| 67 |
+
55 CA 7.1140 8.6210 10.8770 C.3 1 LYS 0.1539
|
| 68 |
+
56 C 5.7890 9.1390 10.3300 C.2 1 LYS 0.2063
|
| 69 |
+
57 O 5.0070 9.7560 11.0520 O.2 1 LYS -0.3943
|
| 70 |
+
58 CB 6.8760 7.4630 11.8490 C.3 1 LYS 0.0843
|
| 71 |
+
59 OG 8.1020 6.8650 12.2350 O.3 1 LYS -0.3903
|
| 72 |
+
60 N 5.5510 8.8840 9.0460 N.am 1 LYS -0.2613
|
| 73 |
+
61 CA 4.3920 9.4170 8.3450 C.3 1 LYS 0.1564
|
| 74 |
+
62 C 3.2420 8.4180 8.3660 C.2 1 LYS 0.2057
|
| 75 |
+
63 O 3.4330 7.2250 8.1150 O.2 1 LYS -0.3943
|
| 76 |
+
64 CB 4.7560 9.7630 6.8990 C.3 1 LYS 0.0924
|
| 77 |
+
65 OG1 5.9240 10.5970 6.8840 O.3 1 LYS -0.3874
|
| 78 |
+
66 CG2 3.6020 10.4940 6.2130 C.3 1 LYS -0.0346
|
| 79 |
+
67 N 2.0460 8.9150 8.6650 N.am 1 LYS -0.2721
|
| 80 |
+
68 CA 0.8610 8.0790 8.7190 C.3 1 LYS 0.0833
|
| 81 |
+
69 C 0.6360 7.4520 10.0810 C.2 1 LYS 0.0570
|
| 82 |
+
70 O 1.4300 7.6460 11.0010 O.co2 1 LYS -0.5669
|
| 83 |
+
71 OXT -0.3450 6.7380 10.2900 O.co2 1 LYS -0.5669
|
| 84 |
+
72 H1 23.7369 20.7203 13.2389 H 1 LYS 0.2015
|
| 85 |
+
73 H2 23.2831 19.2417 12.6757 H 1 LYS 0.2015
|
| 86 |
+
74 H3 23.9506 19.3825 14.1738 H 1 LYS 0.2015
|
| 87 |
+
75 H4 22.1269 20.6335 14.9720 H 1 LYS 0.1098
|
| 88 |
+
76 H5 21.1496 21.8245 13.3149 H 1 LYS 0.0346
|
| 89 |
+
77 H6 20.0870 20.3796 13.2162 H 1 LYS 0.0346
|
| 90 |
+
78 H7 21.4217 19.4991 11.3651 H 1 LYS 0.0270
|
| 91 |
+
79 H8 22.5390 20.9006 11.4839 H 1 LYS 0.0270
|
| 92 |
+
80 H9 20.5199 22.3991 11.0873 H 1 LYS 0.0317
|
| 93 |
+
81 H10 19.5902 20.9103 10.7055 H 1 LYS 0.0317
|
| 94 |
+
82 H11 20.4051 21.9419 8.6479 H 1 LYS 0.0813
|
| 95 |
+
83 H12 21.2304 20.3697 8.9198 H 1 LYS 0.0813
|
| 96 |
+
84 H13 22.7676 22.0870 8.2503 H 1 LYS 0.1994
|
| 97 |
+
85 H14 23.1123 21.5925 9.7820 H 1 LYS 0.1994
|
| 98 |
+
86 H15 22.3561 23.0332 9.5329 H 1 LYS 0.1994
|
| 99 |
+
87 H16 20.4405 19.5992 15.9942 H 1 LYS 0.1885
|
| 100 |
+
88 H17 20.5045 16.6524 15.8202 H 1 LYS 0.0801
|
| 101 |
+
89 H18 19.3581 16.6684 17.9184 H 1 LYS 0.0337
|
| 102 |
+
90 H19 18.9321 18.4049 17.7464 H 1 LYS 0.0337
|
| 103 |
+
91 H20 20.7096 18.1503 19.3724 H 1 LYS 0.0504
|
| 104 |
+
92 H21 21.3374 18.9851 17.9110 H 1 LYS 0.0504
|
| 105 |
+
93 H22 23.8400 16.6494 17.2792 H 1 LYS 0.1814
|
| 106 |
+
94 H23 23.1035 18.1747 16.9171 H 1 LYS 0.1814
|
| 107 |
+
95 H24 19.2379 15.8310 14.2830 H 1 LYS 0.1884
|
| 108 |
+
96 H25 16.4685 16.8991 14.0041 H 1 LYS 0.0826
|
| 109 |
+
97 H26 16.5285 16.3973 11.6177 H 1 LYS 0.0639
|
| 110 |
+
98 H27 18.0315 14.6347 11.7514 H 1 LYS 0.2101
|
| 111 |
+
99 H28 18.2181 18.0448 10.8597 H 1 LYS 0.0257
|
| 112 |
+
100 H29 19.0149 17.9703 12.4679 H 1 LYS 0.0257
|
| 113 |
+
101 H30 17.3494 18.6270 12.3202 H 1 LYS 0.0257
|
| 114 |
+
102 H31 15.0471 15.2622 12.8999 H 1 LYS 0.1883
|
| 115 |
+
103 H32 15.8609 12.4689 12.9534 H 1 LYS 0.0797
|
| 116 |
+
104 H33 14.0567 11.6893 14.4577 H 1 LYS 0.0277
|
| 117 |
+
105 H34 13.6343 13.3930 14.8395 H 1 LYS 0.0277
|
| 118 |
+
106 H35 15.2314 12.7322 15.3289 H 1 LYS 0.0277
|
| 119 |
+
107 H36 14.3473 11.1516 11.8546 H 1 LYS 0.1883
|
| 120 |
+
108 H37 12.5204 12.6661 10.0953 H 1 LYS 0.0800
|
| 121 |
+
109 H38 12.1632 10.3632 9.0514 H 1 LYS 0.0313
|
| 122 |
+
110 H39 13.4675 9.7762 10.1382 H 1 LYS 0.0313
|
| 123 |
+
111 H40 15.0189 11.4282 9.1443 H 1 LYS 0.0301
|
| 124 |
+
112 H41 13.7136 11.9711 8.0361 H 1 LYS 0.0301
|
| 125 |
+
113 H42 15.2222 10.4117 6.9049 H 1 LYS 0.0689
|
| 126 |
+
114 H43 13.5830 9.6991 7.0830 H 1 LYS 0.0689
|
| 127 |
+
115 H44 14.4373 8.0769 8.5364 H 1 LYS 0.2642
|
| 128 |
+
116 H45 18.1878 9.6418 8.5785 H 1 LYS 0.2615
|
| 129 |
+
117 H46 16.8504 10.5781 7.8593 H 1 LYS 0.2615
|
| 130 |
+
118 H47 16.1390 6.8863 9.4459 H 1 LYS 0.2615
|
| 131 |
+
119 H48 17.7881 7.5665 9.4712 H 1 LYS 0.2615
|
| 132 |
+
120 H49 10.4111 12.7912 10.4140 H 1 LYS 0.1883
|
| 133 |
+
121 H50 9.2525 11.3294 12.6770 H 1 LYS 0.0800
|
| 134 |
+
122 H51 7.8191 13.3469 10.8945 H 1 LYS 0.0312
|
| 135 |
+
123 H52 8.8644 13.8388 12.2701 H 1 LYS 0.0312
|
| 136 |
+
124 H53 7.4560 12.7945 13.8570 H 1 LYS 0.0269
|
| 137 |
+
125 H54 6.5969 11.8464 12.5961 H 1 LYS 0.0269
|
| 138 |
+
126 H55 5.1779 13.7067 13.3327 H 1 LYS 0.0317
|
| 139 |
+
127 H56 5.7162 13.9996 11.6442 H 1 LYS 0.0317
|
| 140 |
+
128 H57 7.4614 15.4781 12.3763 H 1 LYS 0.0815
|
| 141 |
+
129 H58 7.1770 15.0482 14.0971 H 1 LYS 0.0815
|
| 142 |
+
130 H59 4.1296 17.1342 14.4011 H 1 LYS 0.0778
|
| 143 |
+
131 H60 5.2284 16.0236 15.2875 H 1 LYS 0.0778
|
| 144 |
+
132 H61 4.1220 15.3769 14.0288 H 1 LYS 0.0778
|
| 145 |
+
133 H62 5.9365 16.9916 11.2281 H 1 LYS 0.0778
|
| 146 |
+
134 H63 4.5889 17.7620 12.1320 H 1 LYS 0.0778
|
| 147 |
+
135 H64 4.4832 16.0306 11.6653 H 1 LYS 0.0778
|
| 148 |
+
136 H65 7.1717 17.3058 14.6759 H 1 LYS 0.0778
|
| 149 |
+
137 H66 6.0812 18.4796 13.8638 H 1 LYS 0.0778
|
| 150 |
+
138 H67 7.4561 17.7578 12.9609 H 1 LYS 0.0778
|
| 151 |
+
139 H68 8.0714 9.6163 12.5029 H 1 LYS 0.1884
|
| 152 |
+
140 H69 7.7138 8.2476 10.0340 H 1 LYS 0.0823
|
| 153 |
+
141 H70 6.2448 6.7064 11.3599 H 1 LYS 0.0606
|
| 154 |
+
142 H71 6.3639 7.8443 12.7447 H 1 LYS 0.0606
|
| 155 |
+
143 H72 8.6493 7.5141 12.6612 H 1 LYS 0.2097
|
| 156 |
+
144 H73 6.1926 8.3043 8.5436 H 1 LYS 0.1884
|
| 157 |
+
145 H74 4.0676 10.3357 8.8555 H 1 LYS 0.0826
|
| 158 |
+
146 H75 4.9676 8.8331 6.3509 H 1 LYS 0.0639
|
| 159 |
+
147 H76 5.7472 11.3964 7.3659 H 1 LYS 0.2101
|
| 160 |
+
148 H77 3.8837 10.7330 5.1769 H 1 LYS 0.0257
|
| 161 |
+
149 H78 3.3822 11.4244 6.7571 H 1 LYS 0.0257
|
| 162 |
+
150 H79 2.7098 9.8507 6.2113 H 1 LYS 0.0257
|
| 163 |
+
151 H80 1.9604 9.8924 8.8582 H 1 LYS 0.1873
|
| 164 |
+
152 H81 0.9663 7.2743 7.9765 H 1 LYS 0.0689
|
| 165 |
+
153 H82 -0.0145 8.6963 8.4691 H 1 LYS 0.0689
|
| 166 |
+
@<TRIPOS>BOND
|
| 167 |
+
1 1 2 1
|
| 168 |
+
2 2 3 1
|
| 169 |
+
3 2 5 1
|
| 170 |
+
4 3 4 2
|
| 171 |
+
5 3 10 am
|
| 172 |
+
6 5 6 1
|
| 173 |
+
7 6 7 1
|
| 174 |
+
8 7 8 1
|
| 175 |
+
9 8 9 1
|
| 176 |
+
10 10 11 1
|
| 177 |
+
11 11 12 1
|
| 178 |
+
12 11 14 1
|
| 179 |
+
13 12 13 2
|
| 180 |
+
14 12 19 am
|
| 181 |
+
15 14 15 1
|
| 182 |
+
16 15 16 1
|
| 183 |
+
17 16 17 2
|
| 184 |
+
18 16 18 am
|
| 185 |
+
19 19 20 1
|
| 186 |
+
20 20 21 1
|
| 187 |
+
21 20 23 1
|
| 188 |
+
22 21 22 2
|
| 189 |
+
23 21 26 am
|
| 190 |
+
24 23 24 1
|
| 191 |
+
25 23 25 1
|
| 192 |
+
26 26 27 1
|
| 193 |
+
27 27 28 1
|
| 194 |
+
28 27 30 1
|
| 195 |
+
29 28 29 2
|
| 196 |
+
30 28 31 am
|
| 197 |
+
31 31 32 1
|
| 198 |
+
32 32 33 1
|
| 199 |
+
33 32 35 1
|
| 200 |
+
34 33 34 2
|
| 201 |
+
35 33 42 am
|
| 202 |
+
36 35 36 1
|
| 203 |
+
37 36 37 1
|
| 204 |
+
38 37 38 1
|
| 205 |
+
39 38 39 ar
|
| 206 |
+
40 39 40 ar
|
| 207 |
+
41 39 41 ar
|
| 208 |
+
42 42 43 1
|
| 209 |
+
43 43 44 1
|
| 210 |
+
44 43 49 1
|
| 211 |
+
45 44 45 1
|
| 212 |
+
46 45 46 1
|
| 213 |
+
47 46 47 1
|
| 214 |
+
48 47 48 1
|
| 215 |
+
49 48 51 1
|
| 216 |
+
50 48 52 1
|
| 217 |
+
51 48 53 1
|
| 218 |
+
52 49 50 2
|
| 219 |
+
53 49 54 am
|
| 220 |
+
54 54 55 1
|
| 221 |
+
55 55 56 1
|
| 222 |
+
56 55 58 1
|
| 223 |
+
57 56 57 2
|
| 224 |
+
58 56 60 am
|
| 225 |
+
59 58 59 1
|
| 226 |
+
60 60 61 1
|
| 227 |
+
61 61 62 1
|
| 228 |
+
62 61 64 1
|
| 229 |
+
63 62 63 2
|
| 230 |
+
64 62 67 am
|
| 231 |
+
65 64 65 1
|
| 232 |
+
66 64 66 1
|
| 233 |
+
67 67 68 1
|
| 234 |
+
68 68 69 1
|
| 235 |
+
69 69 70 ar
|
| 236 |
+
70 69 71 ar
|
| 237 |
+
71 1 72 1
|
| 238 |
+
72 1 73 1
|
| 239 |
+
73 1 74 1
|
| 240 |
+
74 2 75 1
|
| 241 |
+
75 5 76 1
|
| 242 |
+
76 5 77 1
|
| 243 |
+
77 6 78 1
|
| 244 |
+
78 6 79 1
|
| 245 |
+
79 7 80 1
|
| 246 |
+
80 7 81 1
|
| 247 |
+
81 8 82 1
|
| 248 |
+
82 8 83 1
|
| 249 |
+
83 9 84 1
|
| 250 |
+
84 9 85 1
|
| 251 |
+
85 9 86 1
|
| 252 |
+
86 10 87 1
|
| 253 |
+
87 11 88 1
|
| 254 |
+
88 14 89 1
|
| 255 |
+
89 14 90 1
|
| 256 |
+
90 15 91 1
|
| 257 |
+
91 15 92 1
|
| 258 |
+
92 18 93 1
|
| 259 |
+
93 18 94 1
|
| 260 |
+
94 19 95 1
|
| 261 |
+
95 20 96 1
|
| 262 |
+
96 23 97 1
|
| 263 |
+
97 24 98 1
|
| 264 |
+
98 25 99 1
|
| 265 |
+
99 25 100 1
|
| 266 |
+
100 25 101 1
|
| 267 |
+
101 26 102 1
|
| 268 |
+
102 27 103 1
|
| 269 |
+
103 30 104 1
|
| 270 |
+
104 30 105 1
|
| 271 |
+
105 30 106 1
|
| 272 |
+
106 31 107 1
|
| 273 |
+
107 32 108 1
|
| 274 |
+
108 35 109 1
|
| 275 |
+
109 35 110 1
|
| 276 |
+
110 36 111 1
|
| 277 |
+
111 36 112 1
|
| 278 |
+
112 37 113 1
|
| 279 |
+
113 37 114 1
|
| 280 |
+
114 38 115 1
|
| 281 |
+
115 40 116 1
|
| 282 |
+
116 40 117 1
|
| 283 |
+
117 41 118 1
|
| 284 |
+
118 41 119 1
|
| 285 |
+
119 42 120 1
|
| 286 |
+
120 43 121 1
|
| 287 |
+
121 44 122 1
|
| 288 |
+
122 44 123 1
|
| 289 |
+
123 45 124 1
|
| 290 |
+
124 45 125 1
|
| 291 |
+
125 46 126 1
|
| 292 |
+
126 46 127 1
|
| 293 |
+
127 47 128 1
|
| 294 |
+
128 47 129 1
|
| 295 |
+
129 51 130 1
|
| 296 |
+
130 51 131 1
|
| 297 |
+
131 51 132 1
|
| 298 |
+
132 52 133 1
|
| 299 |
+
133 52 134 1
|
| 300 |
+
134 52 135 1
|
| 301 |
+
135 53 136 1
|
| 302 |
+
136 53 137 1
|
| 303 |
+
137 53 138 1
|
| 304 |
+
138 54 139 1
|
| 305 |
+
139 55 140 1
|
| 306 |
+
140 58 141 1
|
| 307 |
+
141 58 142 1
|
| 308 |
+
142 59 143 1
|
| 309 |
+
143 60 144 1
|
| 310 |
+
144 61 145 1
|
| 311 |
+
145 64 146 1
|
| 312 |
+
146 65 147 1
|
| 313 |
+
147 66 148 1
|
| 314 |
+
148 66 149 1
|
| 315 |
+
149 66 150 1
|
| 316 |
+
150 67 151 1
|
| 317 |
+
151 68 152 1
|
| 318 |
+
152 68 153 1
|
| 319 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 320 |
+
1 LYS 1
|
| 321 |
+
|
6d07/6d07_ligand.sdf
ADDED
|
@@ -0,0 +1,311 @@
|
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14 89 1 0 0 0
|
| 246 |
+
14 90 1 0 0 0
|
| 247 |
+
15 91 1 0 0 0
|
| 248 |
+
15 92 1 0 0 0
|
| 249 |
+
18 93 1 0 0 0
|
| 250 |
+
18 94 1 0 0 0
|
| 251 |
+
19 95 1 0 0 0
|
| 252 |
+
20 96 1 0 0 0
|
| 253 |
+
23 97 1 0 0 0
|
| 254 |
+
24 98 1 0 0 0
|
| 255 |
+
25 99 1 0 0 0
|
| 256 |
+
25100 1 0 0 0
|
| 257 |
+
25101 1 0 0 0
|
| 258 |
+
26102 1 0 0 0
|
| 259 |
+
27103 1 0 0 0
|
| 260 |
+
30104 1 0 0 0
|
| 261 |
+
30105 1 0 0 0
|
| 262 |
+
30106 1 0 0 0
|
| 263 |
+
31107 1 0 0 0
|
| 264 |
+
32108 1 0 0 0
|
| 265 |
+
35109 1 0 0 0
|
| 266 |
+
35110 1 0 0 0
|
| 267 |
+
36111 1 0 0 0
|
| 268 |
+
36112 1 0 0 0
|
| 269 |
+
37113 1 0 0 0
|
| 270 |
+
37114 1 0 0 0
|
| 271 |
+
38115 1 0 0 0
|
| 272 |
+
40116 1 0 0 0
|
| 273 |
+
41117 1 0 0 0
|
| 274 |
+
41118 1 0 0 0
|
| 275 |
+
42119 1 0 0 0
|
| 276 |
+
43120 1 0 0 0
|
| 277 |
+
44121 1 0 0 0
|
| 278 |
+
44122 1 0 0 0
|
| 279 |
+
45123 1 0 0 0
|
| 280 |
+
45124 1 0 0 0
|
| 281 |
+
46125 1 0 0 0
|
| 282 |
+
46126 1 0 0 0
|
| 283 |
+
47127 1 0 0 0
|
| 284 |
+
47128 1 0 0 0
|
| 285 |
+
51129 1 0 0 0
|
| 286 |
+
51130 1 0 0 0
|
| 287 |
+
51131 1 0 0 0
|
| 288 |
+
52132 1 0 0 0
|
| 289 |
+
52133 1 0 0 0
|
| 290 |
+
52134 1 0 0 0
|
| 291 |
+
53135 1 0 0 0
|
| 292 |
+
53136 1 0 0 0
|
| 293 |
+
53137 1 0 0 0
|
| 294 |
+
54138 1 0 0 0
|
| 295 |
+
55139 1 0 0 0
|
| 296 |
+
58140 1 0 0 0
|
| 297 |
+
58141 1 0 0 0
|
| 298 |
+
59142 1 0 0 0
|
| 299 |
+
60143 1 0 0 0
|
| 300 |
+
61144 1 0 0 0
|
| 301 |
+
64145 1 0 0 0
|
| 302 |
+
65146 1 0 0 0
|
| 303 |
+
66147 1 0 0 0
|
| 304 |
+
66148 1 0 0 0
|
| 305 |
+
66149 1 0 0 0
|
| 306 |
+
67150 1 0 0 0
|
| 307 |
+
68151 1 0 0 0
|
| 308 |
+
68152 1 0 0 0
|
| 309 |
+
71153 1 0 0 0
|
| 310 |
+
M END
|
| 311 |
+
$$$$
|
6d07/6d07_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,454 @@
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N GLY A 1 9.705 18.071 4.640 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 9.862 19.140 5.612 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 10.762 18.764 6.774 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 10.776 17.610 7.206 1.00 0.00 O
|
| 6 |
+
ATOM 5 N GLU A 2 11.966 19.331 6.863 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA GLU A 2 13.006 18.963 7.820 1.00 0.00 C
|
| 8 |
+
ATOM 7 C GLU A 2 12.480 19.012 9.252 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB GLU A 2 14.220 19.883 7.674 1.00 0.00 C
|
| 10 |
+
ATOM 9 O GLU A 2 12.107 20.078 9.746 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG GLU A 2 15.081 19.575 6.457 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD GLU A 2 16.152 20.624 6.200 1.00 0.00 C
|
| 13 |
+
ATOM 12 OE1 GLU A 2 17.300 20.447 6.671 1.00 0.00 O
|
| 14 |
+
ATOM 13 OE2 GLU A 2 15.842 21.630 5.524 1.00 0.00 O
|
| 15 |
+
ATOM 14 N TYR A 3 11.822 17.969 9.788 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA TYR A 3 11.425 17.890 11.190 1.00 0.00 C
|
| 17 |
+
ATOM 16 C TYR A 3 12.644 17.938 12.105 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB TYR A 3 10.626 16.611 11.452 1.00 0.00 C
|
| 19 |
+
ATOM 18 O TYR A 3 13.545 17.103 11.993 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG TYR A 3 9.443 16.435 10.531 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD1 TYR A 3 8.253 17.124 10.756 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD2 TYR A 3 9.511 15.580 9.437 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE1 TYR A 3 7.159 16.964 9.911 1.00 0.00 C
|
| 24 |
+
ATOM 23 CE2 TYR A 3 8.424 15.412 8.586 1.00 0.00 C
|
| 25 |
+
ATOM 24 OH TYR A 3 6.174 15.945 7.992 1.00 0.00 O
|
| 26 |
+
ATOM 25 CZ TYR A 3 7.255 16.107 8.830 1.00 0.00 C
|
| 27 |
+
ATOM 26 N VAL A 4 12.752 19.115 12.782 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA VAL A 4 13.875 19.330 13.689 1.00 0.00 C
|
| 29 |
+
ATOM 28 C VAL A 4 13.475 18.935 15.109 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB VAL A 4 14.355 20.798 13.661 1.00 0.00 C
|
| 31 |
+
ATOM 30 O VAL A 4 12.482 19.435 15.643 1.00 0.00 O
|
| 32 |
+
ATOM 31 CG1 VAL A 4 15.517 21.006 14.630 1.00 0.00 C
|
| 33 |
+
ATOM 32 CG2 VAL A 4 14.759 21.199 12.243 1.00 0.00 C
|
| 34 |
+
ATOM 33 N VAL A 5 14.123 17.983 15.637 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA VAL A 5 13.895 17.574 17.018 1.00 0.00 C
|
| 36 |
+
ATOM 35 C VAL A 5 14.379 18.667 17.968 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB VAL A 5 14.604 16.239 17.338 1.00 0.00 C
|
| 38 |
+
ATOM 37 O VAL A 5 15.510 19.142 17.854 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG1 VAL A 5 14.320 15.807 18.775 1.00 0.00 C
|
| 40 |
+
ATOM 39 CG2 VAL A 5 14.168 15.154 16.355 1.00 0.00 C
|
| 41 |
+
ATOM 40 N GLU A 6 13.511 19.109 18.926 1.00 0.00 N
|
| 42 |
+
ATOM 41 CA GLU A 6 13.876 20.075 19.959 1.00 0.00 C
|
| 43 |
+
ATOM 42 C GLU A 6 14.592 19.394 21.122 1.00 0.00 C
|
| 44 |
+
ATOM 43 CB GLU A 6 12.635 20.814 20.466 1.00 0.00 C
|
| 45 |
+
ATOM 44 O GLU A 6 15.671 19.828 21.532 1.00 0.00 O
|
| 46 |
+
ATOM 45 CG GLU A 6 12.950 22.005 21.359 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD GLU A 6 11.710 22.750 21.824 1.00 0.00 C
|
| 48 |
+
ATOM 47 OE1 GLU A 6 11.253 22.516 22.966 1.00 0.00 O
|
| 49 |
+
ATOM 48 OE2 GLU A 6 11.190 23.576 21.041 1.00 0.00 O
|
| 50 |
+
ATOM 49 N LYS A 7 13.842 18.393 21.691 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA LYS A 7 14.424 17.655 22.807 1.00 0.00 C
|
| 52 |
+
ATOM 51 C LYS A 7 13.730 16.309 22.996 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB LYS A 7 14.339 18.474 24.096 1.00 0.00 C
|
| 54 |
+
ATOM 53 O LYS A 7 12.646 16.081 22.456 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG LYS A 7 12.918 18.797 24.532 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD LYS A 7 12.898 19.615 25.816 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE LYS A 7 11.477 19.958 26.241 1.00 0.00 C
|
| 58 |
+
ATOM 57 NZ LYS A 7 11.453 20.766 27.497 1.00 0.00 N
|
| 59 |
+
ATOM 58 N VAL A 8 14.475 15.462 23.754 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA VAL A 8 13.914 14.166 24.121 1.00 0.00 C
|
| 61 |
+
ATOM 60 C VAL A 8 13.169 14.283 25.448 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB VAL A 8 15.010 13.081 24.218 1.00 0.00 C
|
| 63 |
+
ATOM 62 O VAL A 8 13.736 14.726 26.450 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG1 VAL A 8 14.394 11.719 24.532 1.00 0.00 C
|
| 65 |
+
ATOM 64 CG2 VAL A 8 15.816 13.020 22.923 1.00 0.00 C
|
| 66 |
+
ATOM 65 N LEU A 9 11.923 13.841 25.506 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA LEU A 9 11.077 14.024 26.680 1.00 0.00 C
|
| 68 |
+
ATOM 67 C LEU A 9 11.046 12.757 27.530 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB LEU A 9 9.655 14.407 26.263 1.00 0.00 C
|
| 70 |
+
ATOM 69 O LEU A 9 10.944 12.829 28.757 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG LEU A 9 9.491 15.773 25.593 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD1 LEU A 9 8.056 15.956 25.109 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD2 LEU A 9 9.883 16.890 26.554 1.00 0.00 C
|
| 74 |
+
ATOM 73 N ASP A 10 11.036 11.713 26.780 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA ASP A 10 10.904 10.441 27.483 1.00 0.00 C
|
| 76 |
+
ATOM 75 C ASP A 10 11.555 9.307 26.695 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB ASP A 10 9.430 10.123 27.743 1.00 0.00 C
|
| 78 |
+
ATOM 77 O ASP A 10 11.942 9.490 25.539 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG ASP A 10 9.204 9.381 29.048 1.00 0.00 C
|
| 80 |
+
ATOM 79 OD1 ASP A 10 10.061 8.557 29.438 1.00 0.00 O
|
| 81 |
+
ATOM 80 OD2 ASP A 10 8.160 9.619 29.692 1.00 0.00 O
|
| 82 |
+
ATOM 81 N ARG A 11 11.795 8.185 27.366 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA ARG A 11 12.404 6.991 26.788 1.00 0.00 C
|
| 84 |
+
ATOM 83 C ARG A 11 11.694 5.728 27.265 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB ARG A 11 13.891 6.921 27.142 1.00 0.00 C
|
| 86 |
+
ATOM 85 O ARG A 11 11.356 5.609 28.445 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG ARG A 11 14.574 5.641 26.687 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD ARG A 11 15.960 5.494 27.296 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE ARG A 11 16.260 4.103 27.627 1.00 0.00 N
|
| 90 |
+
ATOM 89 NH1 ARG A 11 18.110 4.592 28.921 1.00 0.00 N
|
| 91 |
+
ATOM 90 NH2 ARG A 11 17.454 2.415 28.628 1.00 0.00 N
|
| 92 |
+
ATOM 91 CZ ARG A 11 17.274 3.707 28.391 1.00 0.00 C
|
| 93 |
+
ATOM 92 N ARG A 12 11.454 4.833 26.288 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA ARG A 12 10.833 3.568 26.664 1.00 0.00 C
|
| 95 |
+
ATOM 94 C ARG A 12 11.382 2.418 25.825 1.00 0.00 C
|
| 96 |
+
ATOM 95 CB ARG A 12 9.312 3.648 26.511 1.00 0.00 C
|
| 97 |
+
ATOM 96 O ARG A 12 12.017 2.645 24.793 1.00 0.00 O
|
| 98 |
+
ATOM 97 CG ARG A 12 8.842 3.725 25.067 1.00 0.00 C
|
| 99 |
+
ATOM 98 CD ARG A 12 7.332 3.894 24.974 1.00 0.00 C
|
| 100 |
+
ATOM 99 NE ARG A 12 6.873 3.890 23.589 1.00 0.00 N
|
| 101 |
+
ATOM 100 NH1 ARG A 12 4.675 4.386 24.098 1.00 0.00 N
|
| 102 |
+
ATOM 101 NH2 ARG A 12 5.313 4.096 21.915 1.00 0.00 N
|
| 103 |
+
ATOM 102 CZ ARG A 12 5.621 4.124 23.203 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 13 11.267 1.193 26.398 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 13 11.680 -0.004 25.672 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 13 10.456 -0.862 25.353 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 13 12.713 -0.827 26.475 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 13 9.769 -1.337 26.261 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 13 13.180 -2.039 25.671 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 13 13.901 0.048 26.868 1.00 0.00 C
|
| 111 |
+
ATOM 110 N VAL A 14 10.213 -1.021 24.049 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA VAL A 14 9.066 -1.788 23.576 1.00 0.00 C
|
| 113 |
+
ATOM 112 C VAL A 14 9.542 -2.935 22.688 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB VAL A 14 8.067 -0.897 22.804 1.00 0.00 C
|
| 115 |
+
ATOM 114 O VAL A 14 10.218 -2.710 21.681 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG1 VAL A 14 6.863 -1.715 22.338 1.00 0.00 C
|
| 117 |
+
ATOM 116 CG2 VAL A 14 7.615 0.275 23.675 1.00 0.00 C
|
| 118 |
+
ATOM 117 N LYS A 15 9.163 -4.199 23.099 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA LYS A 15 9.527 -5.372 22.312 1.00 0.00 C
|
| 120 |
+
ATOM 119 C LYS A 15 11.041 -5.472 22.142 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB LYS A 15 8.848 -5.331 20.942 1.00 0.00 C
|
| 122 |
+
ATOM 121 O LYS A 15 11.529 -5.801 21.058 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG LYS A 15 7.331 -5.431 21.001 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD LYS A 15 6.721 -5.501 19.607 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE LYS A 15 5.208 -5.653 19.664 1.00 0.00 C
|
| 126 |
+
ATOM 125 NZ LYS A 15 4.605 -5.717 18.300 1.00 0.00 N
|
| 127 |
+
ATOM 126 N GLY A 16 11.710 -4.981 23.161 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA GLY A 16 13.162 -5.019 23.096 1.00 0.00 C
|
| 129 |
+
ATOM 128 C GLY A 16 13.755 -3.858 22.319 1.00 0.00 C
|
| 130 |
+
ATOM 129 O GLY A 16 14.966 -3.804 22.101 1.00 0.00 O
|
| 131 |
+
ATOM 130 N LYS A 17 12.954 -2.955 21.848 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA LYS A 17 13.376 -1.768 21.110 1.00 0.00 C
|
| 133 |
+
ATOM 132 C LYS A 17 13.234 -0.511 21.964 1.00 0.00 C
|
| 134 |
+
ATOM 133 CB LYS A 17 12.565 -1.621 19.822 1.00 0.00 C
|
| 135 |
+
ATOM 134 O LYS A 17 12.216 -0.320 22.632 1.00 0.00 O
|
| 136 |
+
ATOM 135 CG LYS A 17 12.832 -2.711 18.793 1.00 0.00 C
|
| 137 |
+
ATOM 136 CD LYS A 17 12.230 -2.361 17.439 1.00 0.00 C
|
| 138 |
+
ATOM 137 CE LYS A 17 12.514 -3.442 16.404 1.00 0.00 C
|
| 139 |
+
ATOM 138 NZ LYS A 17 12.042 -3.044 15.045 1.00 0.00 N
|
| 140 |
+
ATOM 139 N VAL A 18 14.276 0.270 21.831 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA VAL A 18 14.281 1.517 22.589 1.00 0.00 C
|
| 142 |
+
ATOM 141 C VAL A 18 13.636 2.627 21.762 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB VAL A 18 15.713 1.925 23.003 1.00 0.00 C
|
| 144 |
+
ATOM 143 O VAL A 18 14.010 2.847 20.607 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG1 VAL A 18 15.698 3.243 23.774 1.00 0.00 C
|
| 146 |
+
ATOM 145 CG2 VAL A 18 16.361 0.821 23.836 1.00 0.00 C
|
| 147 |
+
ATOM 146 N GLU A 19 12.665 3.242 22.347 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA GLU A 19 11.980 4.373 21.730 1.00 0.00 C
|
| 149 |
+
ATOM 148 C GLU A 19 12.107 5.630 22.587 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB GLU A 19 10.503 4.045 21.495 1.00 0.00 C
|
| 151 |
+
ATOM 150 O GLU A 19 12.104 5.551 23.817 1.00 0.00 O
|
| 152 |
+
ATOM 151 CG GLU A 19 10.278 2.838 20.595 1.00 0.00 C
|
| 153 |
+
ATOM 152 CD GLU A 19 8.807 2.543 20.345 1.00 0.00 C
|
| 154 |
+
ATOM 153 OE1 GLU A 19 8.433 2.273 19.181 1.00 0.00 O
|
| 155 |
+
ATOM 154 OE2 GLU A 19 8.023 2.584 21.319 1.00 0.00 O
|
| 156 |
+
ATOM 155 N TYR A 20 12.194 6.780 21.860 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA TYR A 20 12.298 8.072 22.529 1.00 0.00 C
|
| 158 |
+
ATOM 157 C TYR A 20 11.142 8.985 22.136 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB TYR A 20 13.632 8.746 22.193 1.00 0.00 C
|
| 160 |
+
ATOM 159 O TYR A 20 10.740 9.021 20.971 1.00 0.00 O
|
| 161 |
+
ATOM 160 CG TYR A 20 14.832 8.038 22.775 1.00 0.00 C
|
| 162 |
+
ATOM 161 CD1 TYR A 20 15.281 8.331 24.061 1.00 0.00 C
|
| 163 |
+
ATOM 162 CD2 TYR A 20 15.521 7.079 22.041 1.00 0.00 C
|
| 164 |
+
ATOM 163 CE1 TYR A 20 16.387 7.685 24.601 1.00 0.00 C
|
| 165 |
+
ATOM 164 CE2 TYR A 20 16.628 6.426 22.571 1.00 0.00 C
|
| 166 |
+
ATOM 165 OH TYR A 20 18.150 6.092 24.380 1.00 0.00 O
|
| 167 |
+
ATOM 166 CZ TYR A 20 17.053 6.734 23.850 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 21 10.628 9.559 23.139 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 21 9.619 10.580 22.877 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 21 10.274 11.904 22.496 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 21 8.722 10.774 24.102 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 21 10.879 12.568 23.341 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 21 7.509 11.686 23.916 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 21 6.549 11.089 22.891 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 21 6.801 11.914 25.247 1.00 0.00 C
|
| 176 |
+
ATOM 175 N LEU A 22 10.085 12.276 21.270 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA LEU A 22 10.740 13.460 20.726 1.00 0.00 C
|
| 178 |
+
ATOM 177 C LEU A 22 9.773 14.638 20.670 1.00 0.00 C
|
| 179 |
+
ATOM 178 CB LEU A 22 11.293 13.173 19.329 1.00 0.00 C
|
| 180 |
+
ATOM 179 O LEU A 22 8.629 14.487 20.236 1.00 0.00 O
|
| 181 |
+
ATOM 180 CG LEU A 22 12.299 12.025 19.220 1.00 0.00 C
|
| 182 |
+
ATOM 181 CD1 LEU A 22 12.620 11.738 17.757 1.00 0.00 C
|
| 183 |
+
ATOM 182 CD2 LEU A 22 13.569 12.352 19.998 1.00 0.00 C
|
| 184 |
+
ATOM 183 N LYS A 23 10.301 15.729 21.066 1.00 0.00 N
|
| 185 |
+
ATOM 184 CA LYS A 23 9.615 17.008 20.908 1.00 0.00 C
|
| 186 |
+
ATOM 185 C LYS A 23 10.128 17.760 19.683 1.00 0.00 C
|
| 187 |
+
ATOM 186 CB LYS A 23 9.787 17.868 22.161 1.00 0.00 C
|
| 188 |
+
ATOM 187 O LYS A 23 11.322 18.051 19.582 1.00 0.00 O
|
| 189 |
+
ATOM 188 CG LYS A 23 9.027 19.185 22.117 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD LYS A 23 8.606 19.634 23.511 1.00 0.00 C
|
| 191 |
+
ATOM 190 CE LYS A 23 7.975 21.020 23.486 1.00 0.00 C
|
| 192 |
+
ATOM 191 NZ LYS A 23 6.568 20.978 22.990 1.00 0.00 N
|
| 193 |
+
ATOM 192 N TRP A 24 9.202 18.085 18.870 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA TRP A 24 9.540 18.762 17.623 1.00 0.00 C
|
| 195 |
+
ATOM 194 C TRP A 24 9.472 20.276 17.790 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB TRP A 24 8.602 18.317 16.499 1.00 0.00 C
|
| 197 |
+
ATOM 196 O TRP A 24 8.557 20.795 18.435 1.00 0.00 O
|
| 198 |
+
ATOM 197 CG TRP A 24 8.573 16.834 16.280 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD1 TRP A 24 7.664 15.944 16.784 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD2 TRP A 24 9.498 16.066 15.504 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE2 TRP A 24 9.089 14.716 15.582 1.00 0.00 C
|
| 202 |
+
ATOM 201 CE3 TRP A 24 10.634 16.389 14.750 1.00 0.00 C
|
| 203 |
+
ATOM 202 NE1 TRP A 24 7.969 14.669 16.367 1.00 0.00 N
|
| 204 |
+
ATOM 203 CH2 TRP A 24 10.886 14.033 14.200 1.00 0.00 C
|
| 205 |
+
ATOM 204 CZ2 TRP A 24 9.778 13.689 14.931 1.00 0.00 C
|
| 206 |
+
ATOM 205 CZ3 TRP A 24 11.318 15.366 14.104 1.00 0.00 C
|
| 207 |
+
ATOM 206 N LYS A 25 10.461 20.842 17.197 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA LYS A 25 10.535 22.298 17.277 1.00 0.00 C
|
| 209 |
+
ATOM 208 C LYS A 25 9.360 22.947 16.551 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB LYS A 25 11.855 22.801 16.693 1.00 0.00 C
|
| 211 |
+
ATOM 210 O LYS A 25 9.142 22.697 15.363 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG LYS A 25 12.130 24.274 16.963 1.00 0.00 C
|
| 213 |
+
ATOM 212 CD LYS A 25 13.499 24.691 16.443 1.00 0.00 C
|
| 214 |
+
ATOM 213 CE LYS A 25 13.838 26.121 16.843 1.00 0.00 C
|
| 215 |
+
ATOM 214 NZ LYS A 25 15.176 26.539 16.329 1.00 0.00 N
|
| 216 |
+
ATOM 215 N GLY A 26 8.656 23.853 17.277 1.00 0.00 N
|
| 217 |
+
ATOM 216 CA GLY A 26 7.532 24.545 16.666 1.00 0.00 C
|
| 218 |
+
ATOM 217 C GLY A 26 6.215 23.814 16.844 1.00 0.00 C
|
| 219 |
+
ATOM 218 O GLY A 26 5.174 24.276 16.372 1.00 0.00 O
|
| 220 |
+
ATOM 219 N PHE A 27 6.426 22.612 17.404 1.00 0.00 N
|
| 221 |
+
ATOM 220 CA PHE A 27 5.222 21.822 17.629 1.00 0.00 C
|
| 222 |
+
ATOM 221 C PHE A 27 4.921 21.704 19.118 1.00 0.00 C
|
| 223 |
+
ATOM 222 CB PHE A 27 5.369 20.428 17.011 1.00 0.00 C
|
| 224 |
+
ATOM 223 O PHE A 27 5.745 22.080 19.955 1.00 0.00 O
|
| 225 |
+
ATOM 224 CG PHE A 27 5.330 20.423 15.506 1.00 0.00 C
|
| 226 |
+
ATOM 225 CD1 PHE A 27 4.137 20.207 14.829 1.00 0.00 C
|
| 227 |
+
ATOM 226 CD2 PHE A 27 6.489 20.635 14.770 1.00 0.00 C
|
| 228 |
+
ATOM 227 CE1 PHE A 27 4.098 20.201 13.436 1.00 0.00 C
|
| 229 |
+
ATOM 228 CE2 PHE A 27 6.457 20.632 13.378 1.00 0.00 C
|
| 230 |
+
ATOM 229 CZ PHE A 27 5.262 20.414 12.713 1.00 0.00 C
|
| 231 |
+
ATOM 230 N SER A 28 3.615 21.399 19.411 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA SER A 28 3.196 21.245 20.800 1.00 0.00 C
|
| 233 |
+
ATOM 232 C SER A 28 3.485 19.838 21.312 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB SER A 28 1.705 21.554 20.947 1.00 0.00 C
|
| 235 |
+
ATOM 234 O SER A 28 3.903 18.966 20.546 1.00 0.00 O
|
| 236 |
+
ATOM 235 OG SER A 28 1.419 22.870 20.508 1.00 0.00 O
|
| 237 |
+
ATOM 236 N ASP A 29 3.315 19.686 22.586 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA ASP A 29 3.552 18.398 23.231 1.00 0.00 C
|
| 239 |
+
ATOM 238 C ASP A 29 2.626 17.323 22.667 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB ASP A 29 3.362 18.514 24.745 1.00 0.00 C
|
| 241 |
+
ATOM 240 O ASP A 29 2.935 16.132 22.737 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG ASP A 29 4.223 19.599 25.369 1.00 0.00 C
|
| 243 |
+
ATOM 242 OD1 ASP A 29 5.455 19.413 25.476 1.00 0.00 O
|
| 244 |
+
ATOM 243 OD2 ASP A 29 3.665 20.647 25.759 1.00 0.00 O
|
| 245 |
+
ATOM 244 N GLU A 30 1.621 17.726 22.109 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA GLU A 30 0.660 16.797 21.522 1.00 0.00 C
|
| 247 |
+
ATOM 246 C GLU A 30 1.185 16.217 20.211 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB GLU A 30 -0.684 17.491 21.288 1.00 0.00 C
|
| 249 |
+
ATOM 248 O GLU A 30 0.715 15.171 19.758 1.00 0.00 O
|
| 250 |
+
ATOM 249 CG GLU A 30 -1.354 17.978 22.565 1.00 0.00 C
|
| 251 |
+
ATOM 250 CD GLU A 30 -2.863 18.116 22.435 1.00 0.00 C
|
| 252 |
+
ATOM 251 OE1 GLU A 30 -3.594 17.169 22.804 1.00 0.00 O
|
| 253 |
+
ATOM 252 OE2 GLU A 30 -3.317 19.180 21.959 1.00 0.00 O
|
| 254 |
+
ATOM 253 N ASP A 31 2.093 16.954 19.715 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA ASP A 31 2.680 16.540 18.445 1.00 0.00 C
|
| 256 |
+
ATOM 255 C ASP A 31 3.915 15.670 18.668 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB ASP A 31 3.044 17.762 17.599 1.00 0.00 C
|
| 258 |
+
ATOM 257 O ASP A 31 4.544 15.219 17.708 1.00 0.00 O
|
| 259 |
+
ATOM 258 CG ASP A 31 1.846 18.374 16.894 1.00 0.00 C
|
| 260 |
+
ATOM 259 OD1 ASP A 31 1.343 17.779 15.917 1.00 0.00 O
|
| 261 |
+
ATOM 260 OD2 ASP A 31 1.402 19.462 17.319 1.00 0.00 O
|
| 262 |
+
ATOM 261 N ASN A 32 4.171 15.409 19.900 1.00 0.00 N
|
| 263 |
+
ATOM 262 CA ASN A 32 5.315 14.562 20.220 1.00 0.00 C
|
| 264 |
+
ATOM 263 C ASN A 32 5.139 13.149 19.671 1.00 0.00 C
|
| 265 |
+
ATOM 264 CB ASN A 32 5.546 14.520 21.732 1.00 0.00 C
|
| 266 |
+
ATOM 265 O ASN A 32 4.042 12.591 19.725 1.00 0.00 O
|
| 267 |
+
ATOM 266 CG ASN A 32 5.835 15.889 22.318 1.00 0.00 C
|
| 268 |
+
ATOM 267 ND2 ASN A 32 5.719 16.006 23.635 1.00 0.00 N
|
| 269 |
+
ATOM 268 OD1 ASN A 32 6.159 16.832 21.592 1.00 0.00 O
|
| 270 |
+
ATOM 269 N THR A 33 6.166 12.591 19.140 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA THR A 33 6.108 11.268 18.529 1.00 0.00 C
|
| 272 |
+
ATOM 271 C THR A 33 7.177 10.353 19.118 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB THR A 33 6.285 11.351 17.000 1.00 0.00 C
|
| 274 |
+
ATOM 273 O THR A 33 8.274 10.806 19.455 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG2 THR A 33 5.157 12.152 16.359 1.00 0.00 C
|
| 276 |
+
ATOM 275 OG1 THR A 33 7.536 11.985 16.704 1.00 0.00 O
|
| 277 |
+
ATOM 276 N TRP A 34 6.822 9.110 19.244 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA TRP A 34 7.754 8.079 19.687 1.00 0.00 C
|
| 279 |
+
ATOM 278 C TRP A 34 8.531 7.505 18.507 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB TRP A 34 7.008 6.957 20.417 1.00 0.00 C
|
| 281 |
+
ATOM 280 O TRP A 34 7.954 6.852 17.633 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG TRP A 34 6.464 7.359 21.755 1.00 0.00 C
|
| 283 |
+
ATOM 282 CD1 TRP A 34 5.192 7.776 22.035 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD2 TRP A 34 7.178 7.384 22.994 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE2 TRP A 34 6.277 7.827 23.987 1.00 0.00 C
|
| 286 |
+
ATOM 285 CE3 TRP A 34 8.494 7.074 23.362 1.00 0.00 C
|
| 287 |
+
ATOM 286 NE1 TRP A 34 5.074 8.059 23.377 1.00 0.00 N
|
| 288 |
+
ATOM 287 CH2 TRP A 34 7.944 7.659 25.659 1.00 0.00 C
|
| 289 |
+
ATOM 288 CZ2 TRP A 34 6.650 7.968 25.326 1.00 0.00 C
|
| 290 |
+
ATOM 289 CZ3 TRP A 34 8.864 7.215 24.695 1.00 0.00 C
|
| 291 |
+
ATOM 290 N GLU A 35 9.848 7.758 18.548 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA GLU A 35 10.718 7.281 17.478 1.00 0.00 C
|
| 293 |
+
ATOM 292 C GLU A 35 11.773 6.316 18.014 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB GLU A 35 11.395 8.457 16.769 1.00 0.00 C
|
| 295 |
+
ATOM 294 O GLU A 35 12.329 6.531 19.093 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG GLU A 35 10.451 9.272 15.897 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD GLU A 35 10.035 8.552 14.624 1.00 0.00 C
|
| 298 |
+
ATOM 297 OE1 GLU A 35 8.856 8.144 14.515 1.00 0.00 O
|
| 299 |
+
ATOM 298 OE2 GLU A 35 10.895 8.392 13.730 1.00 0.00 O
|
| 300 |
+
ATOM 299 N PRO A 36 12.001 5.189 17.303 1.00 0.00 N
|
| 301 |
+
ATOM 300 CA PRO A 36 13.059 4.257 17.701 1.00 0.00 C
|
| 302 |
+
ATOM 301 C PRO A 36 14.444 4.899 17.690 1.00 0.00 C
|
| 303 |
+
ATOM 302 CB PRO A 36 12.963 3.147 16.652 1.00 0.00 C
|
| 304 |
+
ATOM 303 O PRO A 36 14.719 5.768 16.859 1.00 0.00 O
|
| 305 |
+
ATOM 304 CG PRO A 36 12.267 3.777 15.490 1.00 0.00 C
|
| 306 |
+
ATOM 305 CD PRO A 36 11.500 4.971 15.983 1.00 0.00 C
|
| 307 |
+
ATOM 306 N GLU A 37 15.278 4.465 18.628 1.00 0.00 N
|
| 308 |
+
ATOM 307 CA GLU A 37 16.644 4.965 18.745 1.00 0.00 C
|
| 309 |
+
ATOM 308 C GLU A 37 17.392 4.841 17.420 1.00 0.00 C
|
| 310 |
+
ATOM 309 CB GLU A 37 17.399 4.219 19.847 1.00 0.00 C
|
| 311 |
+
ATOM 310 O GLU A 37 18.216 5.694 17.084 1.00 0.00 O
|
| 312 |
+
ATOM 311 CG GLU A 37 18.822 4.713 20.062 1.00 0.00 C
|
| 313 |
+
ATOM 312 CD GLU A 37 19.598 3.886 21.074 1.00 0.00 C
|
| 314 |
+
ATOM 313 OE1 GLU A 37 20.182 2.847 20.690 1.00 0.00 O
|
| 315 |
+
ATOM 314 OE2 GLU A 37 19.623 4.280 22.262 1.00 0.00 O
|
| 316 |
+
ATOM 315 N GLU A 38 17.062 3.880 16.683 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA GLU A 38 17.712 3.614 15.403 1.00 0.00 C
|
| 318 |
+
ATOM 317 C GLU A 38 17.313 4.650 14.356 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB GLU A 38 17.371 2.206 14.908 1.00 0.00 C
|
| 320 |
+
ATOM 319 O GLU A 38 18.041 4.873 13.387 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG GLU A 38 15.877 1.937 14.803 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD GLU A 38 15.553 0.511 14.387 1.00 0.00 C
|
| 323 |
+
ATOM 322 OE1 GLU A 38 15.243 -0.323 15.268 1.00 0.00 O
|
| 324 |
+
ATOM 323 OE2 GLU A 38 15.609 0.225 13.171 1.00 0.00 O
|
| 325 |
+
ATOM 324 N ASN A 39 16.165 5.253 14.492 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA ASN A 39 15.659 6.246 13.550 1.00 0.00 C
|
| 327 |
+
ATOM 326 C ASN A 39 16.116 7.654 13.921 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB ASN A 39 14.132 6.185 13.476 1.00 0.00 C
|
| 329 |
+
ATOM 328 O ASN A 39 16.048 8.569 13.097 1.00 0.00 O
|
| 330 |
+
ATOM 329 CG ASN A 39 13.636 5.168 12.466 1.00 0.00 C
|
| 331 |
+
ATOM 330 ND2 ASN A 39 12.560 5.505 11.764 1.00 0.00 N
|
| 332 |
+
ATOM 331 OD1 ASN A 39 14.214 4.089 12.318 1.00 0.00 O
|
| 333 |
+
ATOM 332 N LEU A 40 16.550 7.742 15.117 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA LEU A 40 17.003 9.043 15.598 1.00 0.00 C
|
| 335 |
+
ATOM 334 C LEU A 40 18.444 9.307 15.175 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB LEU A 40 16.882 9.122 17.122 1.00 0.00 C
|
| 337 |
+
ATOM 336 O LEU A 40 19.312 8.448 15.342 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG LEU A 40 15.465 9.064 17.694 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD1 LEU A 40 15.506 8.708 19.176 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD2 LEU A 40 14.747 10.392 17.478 1.00 0.00 C
|
| 341 |
+
ATOM 340 N ASP A 41 18.716 10.259 14.464 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA ASP A 41 20.054 10.657 14.041 1.00 0.00 C
|
| 343 |
+
ATOM 342 C ASP A 41 20.606 11.767 14.931 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB ASP A 41 20.041 11.113 12.579 1.00 0.00 C
|
| 345 |
+
ATOM 344 O ASP A 41 21.325 12.650 14.460 1.00 0.00 O
|
| 346 |
+
ATOM 345 CG ASP A 41 21.333 10.794 11.847 1.00 0.00 C
|
| 347 |
+
ATOM 346 OD1 ASP A 41 22.116 11.726 11.558 1.00 0.00 O
|
| 348 |
+
ATOM 347 OD2 ASP A 41 21.569 9.603 11.554 1.00 0.00 O
|
| 349 |
+
ATOM 348 N CYS A 42 20.191 11.776 16.186 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA CYS A 42 20.618 12.802 17.130 1.00 0.00 C
|
| 351 |
+
ATOM 350 C CYS A 42 21.122 12.177 18.425 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB CYS A 42 19.470 13.766 17.431 1.00 0.00 C
|
| 353 |
+
ATOM 352 O CYS A 42 20.540 12.392 19.491 1.00 0.00 O
|
| 354 |
+
ATOM 353 SG CYS A 42 18.672 14.432 15.953 1.00 0.00 S
|
| 355 |
+
ATOM 354 N PRO A 43 22.275 11.543 18.348 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PRO A 43 22.834 10.896 19.538 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PRO A 43 23.187 11.892 20.641 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PRO A 43 24.091 10.202 19.006 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PRO A 43 23.192 11.536 21.821 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PRO A 43 24.413 10.921 17.734 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD PRO A 43 23.149 11.527 17.195 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 44 23.380 13.076 20.203 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 44 23.727 14.118 21.165 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 44 22.536 14.464 22.053 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 44 24.227 15.371 20.443 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 44 22.672 14.559 23.275 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 44 25.736 15.392 20.268 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 44 26.450 15.843 21.188 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 44 26.214 14.957 19.197 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 45 21.420 14.625 21.432 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 45 20.205 14.934 22.179 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 45 19.850 13.798 23.132 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 45 19.039 15.195 21.221 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 45 19.463 14.042 24.278 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 45 18.996 16.576 20.566 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 45 18.021 16.577 19.394 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 45 18.613 17.641 21.587 1.00 0.00 C
|
| 378 |
+
ATOM 377 N ILE A 46 20.023 12.570 22.716 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA ILE A 46 19.738 11.386 23.517 1.00 0.00 C
|
| 380 |
+
ATOM 379 C ILE A 46 20.709 11.312 24.693 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB ILE A 46 19.823 10.096 22.670 1.00 0.00 C
|
| 382 |
+
ATOM 381 O ILE A 46 20.302 11.053 25.829 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 ILE A 46 18.763 10.114 21.563 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 ILE A 46 19.669 8.856 23.556 1.00 0.00 C
|
| 385 |
+
ATOM 384 CD1 ILE A 46 18.903 8.981 20.555 1.00 0.00 C
|
| 386 |
+
ATOM 385 N ALA A 47 21.867 11.575 24.426 1.00 0.00 N
|
| 387 |
+
ATOM 386 CA ALA A 47 22.887 11.554 25.470 1.00 0.00 C
|
| 388 |
+
ATOM 387 C ALA A 47 22.597 12.603 26.540 1.00 0.00 C
|
| 389 |
+
ATOM 388 CB ALA A 47 24.271 11.782 24.868 1.00 0.00 C
|
| 390 |
+
ATOM 389 O ALA A 47 22.770 12.346 27.734 1.00 0.00 O
|
| 391 |
+
ATOM 390 N GLU A 48 22.168 13.667 26.162 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA GLU A 48 21.815 14.736 27.090 1.00 0.00 C
|
| 393 |
+
ATOM 392 C GLU A 48 20.639 14.333 27.977 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB GLU A 48 21.483 16.022 26.328 1.00 0.00 C
|
| 395 |
+
ATOM 394 O GLU A 48 20.654 14.579 29.184 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG GLU A 48 21.637 17.287 27.160 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD GLU A 48 21.620 18.559 26.326 1.00 0.00 C
|
| 398 |
+
ATOM 397 OE1 GLU A 48 20.521 19.101 26.069 1.00 0.00 O
|
| 399 |
+
ATOM 398 OE2 GLU A 48 22.715 19.015 25.926 1.00 0.00 O
|
| 400 |
+
ATOM 399 N PHE A 49 19.682 13.783 27.314 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA PHE A 49 18.514 13.301 28.040 1.00 0.00 C
|
| 402 |
+
ATOM 401 C PHE A 49 18.907 12.226 29.046 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB PHE A 49 17.464 12.753 27.069 1.00 0.00 C
|
| 404 |
+
ATOM 403 O PHE A 49 18.511 12.285 30.213 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG PHE A 49 16.276 12.126 27.749 1.00 0.00 C
|
| 406 |
+
ATOM 405 CD1 PHE A 49 16.172 10.746 27.862 1.00 0.00 C
|
| 407 |
+
ATOM 406 CD2 PHE A 49 15.264 12.919 28.274 1.00 0.00 C
|
| 408 |
+
ATOM 407 CE1 PHE A 49 15.073 10.163 28.490 1.00 0.00 C
|
| 409 |
+
ATOM 408 CE2 PHE A 49 14.164 12.343 28.904 1.00 0.00 C
|
| 410 |
+
ATOM 409 CZ PHE A 49 14.070 10.965 29.011 1.00 0.00 C
|
| 411 |
+
ATOM 410 N LEU A 50 19.771 11.328 28.665 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA LEU A 50 20.206 10.227 29.518 1.00 0.00 C
|
| 413 |
+
ATOM 412 C LEU A 50 21.107 10.732 30.640 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB LEU A 50 20.942 9.168 28.693 1.00 0.00 C
|
| 415 |
+
ATOM 414 O LEU A 50 21.036 10.238 31.769 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG LEU A 50 20.089 8.352 27.721 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD1 LEU A 50 20.979 7.526 26.799 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD2 LEU A 50 19.121 7.453 28.483 1.00 0.00 C
|
| 419 |
+
ATOM 418 N GLN A 51 21.813 11.727 30.352 1.00 0.00 N
|
| 420 |
+
ATOM 419 CA GLN A 51 22.697 12.326 31.346 1.00 0.00 C
|
| 421 |
+
ATOM 420 C GLN A 51 21.902 13.094 32.397 1.00 0.00 C
|
| 422 |
+
ATOM 421 CB GLN A 51 23.710 13.253 30.674 1.00 0.00 C
|
| 423 |
+
ATOM 422 O GLN A 51 22.286 13.135 33.568 1.00 0.00 O
|
| 424 |
+
ATOM 423 CG GLN A 51 24.968 12.543 30.191 1.00 0.00 C
|
| 425 |
+
ATOM 424 CD GLN A 51 25.958 13.485 29.532 1.00 0.00 C
|
| 426 |
+
ATOM 425 NE2 GLN A 51 26.523 13.059 28.407 1.00 0.00 N
|
| 427 |
+
ATOM 426 OE1 GLN A 51 26.213 14.586 30.029 1.00 0.00 O
|
| 428 |
+
ATOM 427 N SER A 52 20.887 13.656 31.921 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA SER A 52 20.054 14.416 32.846 1.00 0.00 C
|
| 430 |
+
ATOM 429 C SER A 52 19.254 13.492 33.757 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB SER A 52 19.105 15.339 32.080 1.00 0.00 C
|
| 432 |
+
ATOM 431 O SER A 52 18.857 13.884 34.856 1.00 0.00 O
|
| 433 |
+
ATOM 432 OG SER A 52 19.351 16.696 32.403 1.00 0.00 O
|
| 434 |
+
ATOM 433 N GLN A 53 18.963 12.364 33.351 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA GLN A 53 18.245 11.388 34.164 1.00 0.00 C
|
| 436 |
+
ATOM 435 C GLN A 53 19.173 10.723 35.176 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB GLN A 53 17.592 10.326 33.275 1.00 0.00 C
|
| 438 |
+
ATOM 437 O GLN A 53 18.711 10.065 36.111 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG GLN A 53 16.466 10.864 32.401 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD GLN A 53 15.224 11.222 33.197 1.00 0.00 C
|
| 441 |
+
ATOM 440 NE2 GLN A 53 14.916 12.512 33.265 1.00 0.00 N
|
| 442 |
+
ATOM 441 OE1 GLN A 53 14.548 10.346 33.745 1.00 0.00 O
|
| 443 |
+
ATOM 442 N LYS A 54 20.442 10.831 34.986 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA LYS A 54 21.363 10.295 35.984 1.00 0.00 C
|
| 445 |
+
ATOM 444 C LYS A 54 21.453 11.215 37.198 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB LYS A 54 22.752 10.089 35.378 1.00 0.00 C
|
| 447 |
+
ATOM 446 O LYS A 54 21.490 10.745 38.338 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG LYS A 54 23.116 8.630 35.146 1.00 0.00 C
|
| 449 |
+
ATOM 448 CD LYS A 54 24.497 8.493 34.517 1.00 0.00 C
|
| 450 |
+
ATOM 449 CE LYS A 54 24.766 7.064 34.064 1.00 0.00 C
|
| 451 |
+
ATOM 450 NZ LYS A 54 26.175 6.885 33.602 1.00 0.00 N
|
| 452 |
+
ATOM 451 OXT LYS A 54 21.465 12.140 36.438 1.00 0.00 O
|
| 453 |
+
TER 452 LYS A 54
|
| 454 |
+
END
|
6d07/6d07_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,454 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLY A 1 9.249 13.625 6.082 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 10.045 14.841 6.142 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 10.870 14.950 7.410 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 10.698 14.159 8.340 1.00 0.00 O
|
| 6 |
+
ATOM 5 N GLU A 2 12.108 15.605 7.337 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA GLU A 2 13.001 15.744 8.484 1.00 0.00 C
|
| 8 |
+
ATOM 7 C GLU A 2 12.649 16.977 9.311 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB GLU A 2 14.459 15.820 8.023 1.00 0.00 C
|
| 10 |
+
ATOM 9 O GLU A 2 12.377 18.045 8.758 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG GLU A 2 14.973 14.531 7.396 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD GLU A 2 16.434 14.605 6.984 1.00 0.00 C
|
| 13 |
+
ATOM 12 OE1 GLU A 2 17.052 15.685 7.130 1.00 0.00 O
|
| 14 |
+
ATOM 13 OE2 GLU A 2 16.966 13.576 6.511 1.00 0.00 O
|
| 15 |
+
ATOM 14 N TYR A 3 12.381 16.808 10.612 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA TYR A 3 12.106 17.862 11.582 1.00 0.00 C
|
| 17 |
+
ATOM 16 C TYR A 3 13.226 17.963 12.609 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB TYR A 3 10.771 17.609 12.287 1.00 0.00 C
|
| 19 |
+
ATOM 18 O TYR A 3 13.972 17.004 12.820 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG TYR A 3 9.580 17.629 11.358 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD1 TYR A 3 9.084 18.829 10.856 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD2 TYR A 3 8.949 16.447 10.984 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE1 TYR A 3 7.986 18.852 10.002 1.00 0.00 C
|
| 24 |
+
ATOM 23 CE2 TYR A 3 7.851 16.459 10.129 1.00 0.00 C
|
| 25 |
+
ATOM 24 OH TYR A 3 6.291 17.680 8.800 1.00 0.00 O
|
| 26 |
+
ATOM 25 CZ TYR A 3 7.378 17.663 9.644 1.00 0.00 C
|
| 27 |
+
ATOM 26 N VAL A 4 13.399 19.111 13.175 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA VAL A 4 14.413 19.342 14.198 1.00 0.00 C
|
| 29 |
+
ATOM 28 C VAL A 4 13.863 18.955 15.569 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB VAL A 4 14.884 20.813 14.209 1.00 0.00 C
|
| 31 |
+
ATOM 30 O VAL A 4 12.779 19.399 15.957 1.00 0.00 O
|
| 32 |
+
ATOM 31 CG1 VAL A 4 15.899 21.048 15.326 1.00 0.00 C
|
| 33 |
+
ATOM 32 CG2 VAL A 4 15.480 21.192 12.854 1.00 0.00 C
|
| 34 |
+
ATOM 33 N VAL A 5 14.621 18.109 16.191 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA VAL A 5 14.262 17.704 17.546 1.00 0.00 C
|
| 36 |
+
ATOM 35 C VAL A 5 14.667 18.793 18.536 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB VAL A 5 14.920 16.361 17.930 1.00 0.00 C
|
| 38 |
+
ATOM 37 O VAL A 5 15.804 19.271 18.511 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG1 VAL A 5 14.558 15.972 19.363 1.00 0.00 C
|
| 40 |
+
ATOM 39 CG2 VAL A 5 14.503 15.263 16.954 1.00 0.00 C
|
| 41 |
+
ATOM 40 N GLU A 6 13.814 19.258 19.367 1.00 0.00 N
|
| 42 |
+
ATOM 41 CA GLU A 6 14.106 20.230 20.416 1.00 0.00 C
|
| 43 |
+
ATOM 42 C GLU A 6 14.628 19.543 21.675 1.00 0.00 C
|
| 44 |
+
ATOM 43 CB GLU A 6 12.861 21.057 20.745 1.00 0.00 C
|
| 45 |
+
ATOM 44 O GLU A 6 15.591 20.008 22.288 1.00 0.00 O
|
| 46 |
+
ATOM 45 CG GLU A 6 13.099 22.140 21.788 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD GLU A 6 11.857 22.957 22.100 1.00 0.00 C
|
| 48 |
+
ATOM 47 OE1 GLU A 6 11.302 23.594 21.177 1.00 0.00 O
|
| 49 |
+
ATOM 48 OE2 GLU A 6 11.434 22.961 23.279 1.00 0.00 O
|
| 50 |
+
ATOM 49 N LYS A 7 13.895 18.472 22.082 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA LYS A 7 14.182 17.795 23.344 1.00 0.00 C
|
| 52 |
+
ATOM 51 C LYS A 7 13.726 16.339 23.302 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB LYS A 7 13.507 18.522 24.508 1.00 0.00 C
|
| 54 |
+
ATOM 53 O LYS A 7 12.747 16.008 22.630 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG LYS A 7 14.019 18.104 25.879 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD LYS A 7 13.398 18.943 26.988 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE LYS A 7 14.027 18.639 28.340 1.00 0.00 C
|
| 58 |
+
ATOM 57 NZ LYS A 7 13.463 19.503 29.421 1.00 0.00 N
|
| 59 |
+
ATOM 58 N VAL A 8 14.524 15.445 23.950 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA VAL A 8 14.113 14.072 24.224 1.00 0.00 C
|
| 61 |
+
ATOM 60 C VAL A 8 13.423 14.002 25.585 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB VAL A 8 15.315 13.102 24.186 1.00 0.00 C
|
| 63 |
+
ATOM 62 O VAL A 8 13.996 14.404 26.600 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG1 VAL A 8 14.854 11.662 24.405 1.00 0.00 C
|
| 65 |
+
ATOM 64 CG2 VAL A 8 16.063 13.231 22.860 1.00 0.00 C
|
| 66 |
+
ATOM 65 N LEU A 9 12.193 13.422 25.698 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA LEU A 9 11.361 13.508 26.893 1.00 0.00 C
|
| 68 |
+
ATOM 67 C LEU A 9 11.274 12.156 27.594 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB LEU A 9 9.956 14.001 26.534 1.00 0.00 C
|
| 70 |
+
ATOM 69 O LEU A 9 11.021 12.092 28.799 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG LEU A 9 9.864 15.400 25.922 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD1 LEU A 9 8.441 15.680 25.453 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD2 LEU A 9 10.319 16.454 26.927 1.00 0.00 C
|
| 74 |
+
ATOM 73 N ASP A 10 11.379 11.080 26.849 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA ASP A 10 11.225 9.742 27.411 1.00 0.00 C
|
| 76 |
+
ATOM 75 C ASP A 10 11.880 8.692 26.517 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB ASP A 10 9.744 9.411 27.612 1.00 0.00 C
|
| 78 |
+
ATOM 77 O ASP A 10 12.241 8.980 25.374 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG ASP A 10 9.508 8.389 28.709 1.00 0.00 C
|
| 80 |
+
ATOM 79 OD1 ASP A 10 10.489 7.804 29.220 1.00 0.00 O
|
| 81 |
+
ATOM 80 OD2 ASP A 10 8.332 8.164 29.066 1.00 0.00 O
|
| 82 |
+
ATOM 81 N ARG A 11 11.979 7.520 27.052 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA ARG A 11 12.551 6.359 26.378 1.00 0.00 C
|
| 84 |
+
ATOM 83 C ARG A 11 11.761 5.095 26.700 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB ARG A 11 14.017 6.176 26.772 1.00 0.00 C
|
| 86 |
+
ATOM 85 O ARG A 11 11.301 4.916 27.830 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG ARG A 11 14.695 4.996 26.094 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD ARG A 11 16.132 4.823 26.567 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE ARG A 11 16.781 3.688 25.917 1.00 0.00 N
|
| 90 |
+
ATOM 89 NH1 ARG A 11 16.148 2.144 27.516 1.00 0.00 N
|
| 91 |
+
ATOM 90 NH2 ARG A 11 17.396 1.485 25.709 1.00 0.00 N
|
| 92 |
+
ATOM 91 CZ ARG A 11 16.773 2.442 26.382 1.00 0.00 C
|
| 93 |
+
ATOM 92 N ARG A 12 11.539 4.253 25.735 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA ARG A 12 10.890 2.966 25.966 1.00 0.00 C
|
| 95 |
+
ATOM 94 C ARG A 12 11.426 1.903 25.012 1.00 0.00 C
|
| 96 |
+
ATOM 95 CB ARG A 12 9.374 3.093 25.810 1.00 0.00 C
|
| 97 |
+
ATOM 96 O ARG A 12 12.032 2.230 23.989 1.00 0.00 O
|
| 98 |
+
ATOM 97 CG ARG A 12 8.914 3.274 24.373 1.00 0.00 C
|
| 99 |
+
ATOM 98 CD ARG A 12 7.423 3.565 24.289 1.00 0.00 C
|
| 100 |
+
ATOM 99 NE ARG A 12 6.971 3.675 22.904 1.00 0.00 N
|
| 101 |
+
ATOM 100 NH1 ARG A 12 4.865 4.462 23.436 1.00 0.00 N
|
| 102 |
+
ATOM 101 NH2 ARG A 12 5.461 4.160 21.243 1.00 0.00 N
|
| 103 |
+
ATOM 102 CZ ARG A 12 5.767 4.099 22.531 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 13 11.314 0.622 25.365 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 13 11.616 -0.532 24.525 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 13 10.319 -1.227 24.116 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 13 12.551 -1.530 25.244 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 13 9.540 -1.654 24.971 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 13 12.870 -2.720 24.341 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 13 13.836 -0.831 25.686 1.00 0.00 C
|
| 111 |
+
ATOM 110 N VAL A 14 10.052 -1.196 22.851 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA VAL A 14 8.878 -1.859 22.293 1.00 0.00 C
|
| 113 |
+
ATOM 112 C VAL A 14 9.314 -2.947 21.315 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB VAL A 14 7.939 -0.854 21.590 1.00 0.00 C
|
| 115 |
+
ATOM 114 O VAL A 14 9.935 -2.655 20.290 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG1 VAL A 14 6.715 -1.568 21.018 1.00 0.00 C
|
| 117 |
+
ATOM 116 CG2 VAL A 14 7.514 0.248 22.559 1.00 0.00 C
|
| 118 |
+
ATOM 117 N LYS A 15 8.995 -4.221 21.659 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA LYS A 15 9.368 -5.370 20.840 1.00 0.00 C
|
| 120 |
+
ATOM 119 C LYS A 15 10.872 -5.400 20.585 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB LYS A 15 8.610 -5.350 19.511 1.00 0.00 C
|
| 122 |
+
ATOM 121 O LYS A 15 11.310 -5.595 19.449 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG LYS A 15 7.102 -5.479 19.656 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD LYS A 15 6.409 -5.499 18.299 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE LYS A 15 4.896 -5.572 18.444 1.00 0.00 C
|
| 126 |
+
ATOM 125 NZ LYS A 15 4.207 -5.476 17.121 1.00 0.00 N
|
| 127 |
+
ATOM 126 N GLY A 16 11.673 -5.155 21.543 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA GLY A 16 13.122 -5.255 21.469 1.00 0.00 C
|
| 129 |
+
ATOM 128 C GLY A 16 13.771 -4.048 20.817 1.00 0.00 C
|
| 130 |
+
ATOM 129 O GLY A 16 14.993 -3.998 20.669 1.00 0.00 O
|
| 131 |
+
ATOM 130 N LYS A 17 12.911 -3.078 20.407 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA LYS A 17 13.445 -1.870 19.783 1.00 0.00 C
|
| 133 |
+
ATOM 132 C LYS A 17 13.243 -0.654 20.681 1.00 0.00 C
|
| 134 |
+
ATOM 133 CB LYS A 17 12.787 -1.632 18.423 1.00 0.00 C
|
| 135 |
+
ATOM 134 O LYS A 17 12.204 -0.519 21.330 1.00 0.00 O
|
| 136 |
+
ATOM 135 CG LYS A 17 13.078 -2.717 17.397 1.00 0.00 C
|
| 137 |
+
ATOM 136 CD LYS A 17 12.485 -2.373 16.036 1.00 0.00 C
|
| 138 |
+
ATOM 137 CE LYS A 17 12.796 -3.446 15.002 1.00 0.00 C
|
| 139 |
+
ATOM 138 NZ LYS A 17 12.295 -3.070 13.645 1.00 0.00 N
|
| 140 |
+
ATOM 139 N VAL A 18 14.236 0.188 20.628 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA VAL A 18 14.204 1.393 21.452 1.00 0.00 C
|
| 142 |
+
ATOM 141 C VAL A 18 13.450 2.500 20.718 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB VAL A 18 15.627 1.868 21.818 1.00 0.00 C
|
| 144 |
+
ATOM 143 O VAL A 18 13.684 2.738 19.531 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG1 VAL A 18 15.572 3.168 22.619 1.00 0.00 C
|
| 146 |
+
ATOM 145 CG2 VAL A 18 16.366 0.786 22.602 1.00 0.00 C
|
| 147 |
+
ATOM 146 N GLU A 19 12.622 3.220 21.465 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA GLU A 19 11.938 4.422 20.998 1.00 0.00 C
|
| 149 |
+
ATOM 148 C GLU A 19 12.098 5.569 21.990 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB GLU A 19 10.453 4.137 20.759 1.00 0.00 C
|
| 151 |
+
ATOM 150 O GLU A 19 12.239 5.342 23.194 1.00 0.00 O
|
| 152 |
+
ATOM 151 CG GLU A 19 10.193 3.089 19.687 1.00 0.00 C
|
| 153 |
+
ATOM 152 CD GLU A 19 8.715 2.871 19.407 1.00 0.00 C
|
| 154 |
+
ATOM 153 OE1 GLU A 19 7.870 3.380 20.177 1.00 0.00 O
|
| 155 |
+
ATOM 154 OE2 GLU A 19 8.399 2.184 18.410 1.00 0.00 O
|
| 156 |
+
ATOM 155 N TYR A 20 12.105 6.751 21.421 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA TYR A 20 12.207 7.956 22.238 1.00 0.00 C
|
| 158 |
+
ATOM 157 C TYR A 20 11.008 8.871 22.011 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB TYR A 20 13.504 8.709 21.926 1.00 0.00 C
|
| 160 |
+
ATOM 159 O TYR A 20 10.521 8.997 20.885 1.00 0.00 O
|
| 161 |
+
ATOM 160 CG TYR A 20 14.751 7.958 22.326 1.00 0.00 C
|
| 162 |
+
ATOM 161 CD1 TYR A 20 15.257 8.048 23.621 1.00 0.00 C
|
| 163 |
+
ATOM 162 CD2 TYR A 20 15.427 7.161 21.409 1.00 0.00 C
|
| 164 |
+
ATOM 163 CE1 TYR A 20 16.407 7.360 23.993 1.00 0.00 C
|
| 165 |
+
ATOM 164 CE2 TYR A 20 16.579 6.468 21.771 1.00 0.00 C
|
| 166 |
+
ATOM 165 OH TYR A 20 18.199 5.891 23.426 1.00 0.00 O
|
| 167 |
+
ATOM 166 CZ TYR A 20 17.059 6.574 23.062 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 21 10.492 9.450 23.034 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 21 9.502 10.512 22.910 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 21 10.174 11.855 22.642 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 21 8.649 10.600 24.179 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 21 10.987 12.318 23.445 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 21 7.493 11.601 24.151 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 21 6.492 11.224 23.062 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 21 6.809 11.667 25.513 1.00 0.00 C
|
| 176 |
+
ATOM 175 N LEU A 22 9.730 12.480 21.619 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA LEU A 22 10.446 13.664 21.159 1.00 0.00 C
|
| 178 |
+
ATOM 177 C LEU A 22 9.542 14.892 21.187 1.00 0.00 C
|
| 179 |
+
ATOM 178 CB LEU A 22 10.990 13.447 19.745 1.00 0.00 C
|
| 180 |
+
ATOM 179 O LEU A 22 8.369 14.812 20.815 1.00 0.00 O
|
| 181 |
+
ATOM 180 CG LEU A 22 11.952 12.273 19.561 1.00 0.00 C
|
| 182 |
+
ATOM 181 CD1 LEU A 22 12.360 12.146 18.096 1.00 0.00 C
|
| 183 |
+
ATOM 182 CD2 LEU A 22 13.179 12.442 20.450 1.00 0.00 C
|
| 184 |
+
ATOM 183 N LYS A 23 10.082 15.974 21.615 1.00 0.00 N
|
| 185 |
+
ATOM 184 CA LYS A 23 9.534 17.314 21.422 1.00 0.00 C
|
| 186 |
+
ATOM 185 C LYS A 23 10.147 17.987 20.196 1.00 0.00 C
|
| 187 |
+
ATOM 186 CB LYS A 23 9.769 18.174 22.663 1.00 0.00 C
|
| 188 |
+
ATOM 187 O LYS A 23 11.369 18.127 20.104 1.00 0.00 O
|
| 189 |
+
ATOM 188 CG LYS A 23 9.350 19.628 22.498 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD LYS A 23 7.840 19.760 22.345 1.00 0.00 C
|
| 191 |
+
ATOM 190 CE LYS A 23 7.384 21.203 22.516 1.00 0.00 C
|
| 192 |
+
ATOM 191 NZ LYS A 23 7.608 22.006 21.275 1.00 0.00 N
|
| 193 |
+
ATOM 192 N TRP A 24 9.314 18.373 19.332 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA TRP A 24 9.782 18.919 18.063 1.00 0.00 C
|
| 195 |
+
ATOM 194 C TRP A 24 9.869 20.440 18.124 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB TRP A 24 8.856 18.493 16.920 1.00 0.00 C
|
| 197 |
+
ATOM 196 O TRP A 24 9.008 21.094 18.716 1.00 0.00 O
|
| 198 |
+
ATOM 197 CG TRP A 24 8.663 17.011 16.813 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD1 TRP A 24 7.622 16.278 17.311 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD2 TRP A 24 9.538 16.078 16.171 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE2 TRP A 24 8.963 14.796 16.318 1.00 0.00 C
|
| 202 |
+
ATOM 201 CE3 TRP A 24 10.753 16.204 15.485 1.00 0.00 C
|
| 203 |
+
ATOM 202 NE1 TRP A 24 7.796 14.946 17.016 1.00 0.00 N
|
| 204 |
+
ATOM 203 CH2 TRP A 24 10.753 13.796 15.135 1.00 0.00 C
|
| 205 |
+
ATOM 204 CZ2 TRP A 24 9.565 13.646 15.802 1.00 0.00 C
|
| 206 |
+
ATOM 205 CZ3 TRP A 24 11.350 15.057 14.972 1.00 0.00 C
|
| 207 |
+
ATOM 206 N LYS A 25 10.916 21.025 17.481 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA LYS A 25 11.090 22.474 17.435 1.00 0.00 C
|
| 209 |
+
ATOM 208 C LYS A 25 9.979 23.137 16.626 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB LYS A 25 12.455 22.834 16.846 1.00 0.00 C
|
| 211 |
+
ATOM 210 O LYS A 25 9.746 22.775 15.471 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG LYS A 25 12.807 24.310 16.954 1.00 0.00 C
|
| 213 |
+
ATOM 212 CD LYS A 25 14.235 24.580 16.499 1.00 0.00 C
|
| 214 |
+
ATOM 213 CE LYS A 25 14.603 26.050 16.649 1.00 0.00 C
|
| 215 |
+
ATOM 214 NZ LYS A 25 16.049 26.291 16.361 1.00 0.00 N
|
| 216 |
+
ATOM 215 N GLY A 26 9.258 24.041 17.310 1.00 0.00 N
|
| 217 |
+
ATOM 216 CA GLY A 26 8.213 24.787 16.627 1.00 0.00 C
|
| 218 |
+
ATOM 217 C GLY A 26 6.854 24.120 16.706 1.00 0.00 C
|
| 219 |
+
ATOM 218 O GLY A 26 5.890 24.589 16.098 1.00 0.00 O
|
| 220 |
+
ATOM 219 N PHE A 27 6.818 23.073 17.358 1.00 0.00 N
|
| 221 |
+
ATOM 220 CA PHE A 27 5.552 22.358 17.475 1.00 0.00 C
|
| 222 |
+
ATOM 221 C PHE A 27 5.121 22.258 18.933 1.00 0.00 C
|
| 223 |
+
ATOM 222 CB PHE A 27 5.663 20.959 16.862 1.00 0.00 C
|
| 224 |
+
ATOM 223 O PHE A 27 5.955 22.316 19.838 1.00 0.00 O
|
| 225 |
+
ATOM 224 CG PHE A 27 5.867 20.964 15.372 1.00 0.00 C
|
| 226 |
+
ATOM 225 CD1 PHE A 27 4.789 20.816 14.508 1.00 0.00 C
|
| 227 |
+
ATOM 226 CD2 PHE A 27 7.137 21.116 14.833 1.00 0.00 C
|
| 228 |
+
ATOM 227 CE1 PHE A 27 4.974 20.820 13.128 1.00 0.00 C
|
| 229 |
+
ATOM 228 CE2 PHE A 27 7.331 21.121 13.455 1.00 0.00 C
|
| 230 |
+
ATOM 229 CZ PHE A 27 6.248 20.972 12.604 1.00 0.00 C
|
| 231 |
+
ATOM 230 N SER A 28 3.839 22.166 19.188 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA SER A 28 3.298 22.053 20.539 1.00 0.00 C
|
| 233 |
+
ATOM 232 C SER A 28 3.490 20.647 21.096 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB SER A 28 1.813 22.418 20.554 1.00 0.00 C
|
| 235 |
+
ATOM 234 O SER A 28 3.831 19.721 20.356 1.00 0.00 O
|
| 236 |
+
ATOM 235 OG SER A 28 1.040 21.406 19.931 1.00 0.00 O
|
| 237 |
+
ATOM 236 N ASP A 29 3.309 20.542 22.334 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA ASP A 29 3.495 19.275 23.035 1.00 0.00 C
|
| 239 |
+
ATOM 238 C ASP A 29 2.548 18.205 22.494 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB ASP A 29 3.278 19.457 24.539 1.00 0.00 C
|
| 241 |
+
ATOM 240 O ASP A 29 2.844 17.011 22.572 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG ASP A 29 4.411 20.210 25.214 1.00 0.00 C
|
| 243 |
+
ATOM 242 OD1 ASP A 29 5.475 20.403 24.586 1.00 0.00 O
|
| 244 |
+
ATOM 243 OD2 ASP A 29 4.240 20.611 26.385 1.00 0.00 O
|
| 245 |
+
ATOM 244 N GLU A 30 1.372 18.640 21.951 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA GLU A 30 0.407 17.695 21.399 1.00 0.00 C
|
| 247 |
+
ATOM 246 C GLU A 30 0.983 16.956 20.196 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB GLU A 30 -0.887 18.414 21.006 1.00 0.00 C
|
| 249 |
+
ATOM 248 O GLU A 30 0.469 15.907 19.798 1.00 0.00 O
|
| 250 |
+
ATOM 249 CG GLU A 30 -1.686 18.933 22.191 1.00 0.00 C
|
| 251 |
+
ATOM 250 CD GLU A 30 -2.875 19.788 21.785 1.00 0.00 C
|
| 252 |
+
ATOM 251 OE1 GLU A 30 -3.233 19.799 20.585 1.00 0.00 O
|
| 253 |
+
ATOM 252 OE2 GLU A 30 -3.453 20.455 22.673 1.00 0.00 O
|
| 254 |
+
ATOM 253 N ASP A 31 2.038 17.519 19.712 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA ASP A 31 2.617 16.944 18.502 1.00 0.00 C
|
| 256 |
+
ATOM 255 C ASP A 31 3.837 16.087 18.832 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB ASP A 31 3.000 18.047 17.513 1.00 0.00 C
|
| 258 |
+
ATOM 257 O ASP A 31 4.567 15.666 17.932 1.00 0.00 O
|
| 259 |
+
ATOM 258 CG ASP A 31 1.796 18.788 16.958 1.00 0.00 C
|
| 260 |
+
ATOM 259 OD1 ASP A 31 0.854 18.135 16.459 1.00 0.00 O
|
| 261 |
+
ATOM 260 OD2 ASP A 31 1.791 20.037 17.017 1.00 0.00 O
|
| 262 |
+
ATOM 261 N ASN A 32 4.135 15.957 20.140 1.00 0.00 N
|
| 263 |
+
ATOM 262 CA ASN A 32 5.204 15.039 20.517 1.00 0.00 C
|
| 264 |
+
ATOM 263 C ASN A 32 4.949 13.631 19.985 1.00 0.00 C
|
| 265 |
+
ATOM 264 CB ASN A 32 5.376 15.009 22.037 1.00 0.00 C
|
| 266 |
+
ATOM 265 O ASN A 32 3.803 13.181 19.935 1.00 0.00 O
|
| 267 |
+
ATOM 266 CG ASN A 32 5.868 16.329 22.596 1.00 0.00 C
|
| 268 |
+
ATOM 267 ND2 ASN A 32 5.774 16.490 23.911 1.00 0.00 N
|
| 269 |
+
ATOM 268 OD1 ASN A 32 6.328 17.200 21.851 1.00 0.00 O
|
| 270 |
+
ATOM 269 N THR A 33 5.938 12.974 19.603 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA THR A 33 5.750 11.630 19.068 1.00 0.00 C
|
| 272 |
+
ATOM 271 C THR A 33 6.856 10.696 19.551 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB THR A 33 5.719 11.642 17.529 1.00 0.00 C
|
| 274 |
+
ATOM 273 O THR A 33 7.956 11.146 19.881 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG2 THR A 33 4.631 12.574 17.008 1.00 0.00 C
|
| 276 |
+
ATOM 275 OG1 THR A 33 6.990 12.086 17.035 1.00 0.00 O
|
| 277 |
+
ATOM 276 N TRP A 34 6.543 9.463 19.641 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA TRP A 34 7.495 8.375 19.839 1.00 0.00 C
|
| 279 |
+
ATOM 278 C TRP A 34 8.170 7.997 18.525 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB TRP A 34 6.799 7.152 20.441 1.00 0.00 C
|
| 281 |
+
ATOM 280 O TRP A 34 7.496 7.688 17.540 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG TRP A 34 6.288 7.366 21.834 1.00 0.00 C
|
| 283 |
+
ATOM 282 CD1 TRP A 34 5.014 7.701 22.203 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD2 TRP A 34 7.044 7.264 23.046 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE2 TRP A 34 6.163 7.551 24.112 1.00 0.00 C
|
| 286 |
+
ATOM 285 CE3 TRP A 34 8.380 6.958 23.332 1.00 0.00 C
|
| 287 |
+
ATOM 286 NE1 TRP A 34 4.933 7.813 23.572 1.00 0.00 N
|
| 288 |
+
ATOM 287 CH2 TRP A 34 7.891 7.236 25.699 1.00 0.00 C
|
| 289 |
+
ATOM 288 CZ2 TRP A 34 6.578 7.539 25.446 1.00 0.00 C
|
| 290 |
+
ATOM 289 CZ3 TRP A 34 8.790 6.948 24.660 1.00 0.00 C
|
| 291 |
+
ATOM 290 N GLU A 35 9.357 7.976 18.487 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA GLU A 35 10.109 7.679 17.273 1.00 0.00 C
|
| 293 |
+
ATOM 292 C GLU A 35 11.125 6.565 17.511 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB GLU A 35 10.818 8.935 16.757 1.00 0.00 C
|
| 295 |
+
ATOM 294 O GLU A 35 11.820 6.560 18.529 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG GLU A 35 9.869 10.056 16.358 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD GLU A 35 9.020 9.720 15.142 1.00 0.00 C
|
| 298 |
+
ATOM 297 OE1 GLU A 35 9.452 8.888 14.312 1.00 0.00 O
|
| 299 |
+
ATOM 298 OE2 GLU A 35 7.915 10.294 15.018 1.00 0.00 O
|
| 300 |
+
ATOM 299 N PRO A 36 11.257 5.571 16.546 1.00 0.00 N
|
| 301 |
+
ATOM 300 CA PRO A 36 12.327 4.574 16.646 1.00 0.00 C
|
| 302 |
+
ATOM 301 C PRO A 36 13.720 5.195 16.582 1.00 0.00 C
|
| 303 |
+
ATOM 302 CB PRO A 36 12.077 3.667 15.439 1.00 0.00 C
|
| 304 |
+
ATOM 303 O PRO A 36 13.935 6.164 15.848 1.00 0.00 O
|
| 305 |
+
ATOM 304 CG PRO A 36 10.712 4.040 14.957 1.00 0.00 C
|
| 306 |
+
ATOM 305 CD PRO A 36 10.401 5.429 15.435 1.00 0.00 C
|
| 307 |
+
ATOM 306 N GLU A 37 14.616 4.686 17.384 1.00 0.00 N
|
| 308 |
+
ATOM 307 CA GLU A 37 15.975 5.204 17.495 1.00 0.00 C
|
| 309 |
+
ATOM 308 C GLU A 37 16.657 5.265 16.130 1.00 0.00 C
|
| 310 |
+
ATOM 309 CB GLU A 37 16.801 4.347 18.457 1.00 0.00 C
|
| 311 |
+
ATOM 310 O GLU A 37 17.428 6.187 15.856 1.00 0.00 O
|
| 312 |
+
ATOM 311 CG GLU A 37 18.209 4.875 18.698 1.00 0.00 C
|
| 313 |
+
ATOM 312 CD GLU A 37 18.953 4.123 19.790 1.00 0.00 C
|
| 314 |
+
ATOM 313 OE1 GLU A 37 19.088 2.882 19.689 1.00 0.00 O
|
| 315 |
+
ATOM 314 OE2 GLU A 37 19.403 4.781 20.755 1.00 0.00 O
|
| 316 |
+
ATOM 315 N GLU A 38 16.353 4.347 15.190 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA GLU A 38 16.962 4.257 13.866 1.00 0.00 C
|
| 318 |
+
ATOM 317 C GLU A 38 16.591 5.460 13.005 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB GLU A 38 16.543 2.960 13.169 1.00 0.00 C
|
| 320 |
+
ATOM 319 O GLU A 38 17.274 5.762 12.024 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG GLU A 38 15.037 2.807 13.011 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD GLU A 38 14.627 1.454 12.450 1.00 0.00 C
|
| 323 |
+
ATOM 322 OE1 GLU A 38 15.407 0.483 12.577 1.00 0.00 O
|
| 324 |
+
ATOM 323 OE2 GLU A 38 13.518 1.365 11.877 1.00 0.00 O
|
| 325 |
+
ATOM 324 N ASN A 39 15.516 6.213 13.369 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA ASN A 39 15.079 7.354 12.572 1.00 0.00 C
|
| 327 |
+
ATOM 326 C ASN A 39 15.721 8.653 13.052 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB ASN A 39 13.554 7.474 12.597 1.00 0.00 C
|
| 329 |
+
ATOM 328 O ASN A 39 15.500 9.713 12.463 1.00 0.00 O
|
| 330 |
+
ATOM 329 CG ASN A 39 12.871 6.425 11.742 1.00 0.00 C
|
| 331 |
+
ATOM 330 ND2 ASN A 39 11.563 6.281 11.912 1.00 0.00 N
|
| 332 |
+
ATOM 331 OD1 ASN A 39 13.515 5.748 10.935 1.00 0.00 O
|
| 333 |
+
ATOM 332 N LEU A 40 16.482 8.555 14.150 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA LEU A 40 16.926 9.780 14.807 1.00 0.00 C
|
| 335 |
+
ATOM 334 C LEU A 40 18.382 10.082 14.465 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB LEU A 40 16.760 9.665 16.324 1.00 0.00 C
|
| 337 |
+
ATOM 336 O LEU A 40 19.206 9.168 14.381 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG LEU A 40 15.337 9.423 16.833 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD1 LEU A 40 15.331 9.303 18.353 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD2 LEU A 40 14.407 10.542 16.376 1.00 0.00 C
|
| 341 |
+
ATOM 340 N ASP A 41 18.679 11.324 14.218 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA ASP A 41 20.029 11.847 14.028 1.00 0.00 C
|
| 343 |
+
ATOM 342 C ASP A 41 20.339 12.949 15.038 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB ASP A 41 20.204 12.375 12.603 1.00 0.00 C
|
| 345 |
+
ATOM 344 O ASP A 41 20.770 14.040 14.661 1.00 0.00 O
|
| 346 |
+
ATOM 345 CG ASP A 41 21.651 12.679 12.256 1.00 0.00 C
|
| 347 |
+
ATOM 346 OD1 ASP A 41 22.563 12.172 12.945 1.00 0.00 O
|
| 348 |
+
ATOM 347 OD2 ASP A 41 21.882 13.432 11.287 1.00 0.00 O
|
| 349 |
+
ATOM 348 N CYS A 42 20.150 12.708 16.310 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA CYS A 42 20.385 13.680 17.371 1.00 0.00 C
|
| 351 |
+
ATOM 350 C CYS A 42 21.045 13.022 18.576 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB CYS A 42 19.073 14.340 17.792 1.00 0.00 C
|
| 353 |
+
ATOM 352 O CYS A 42 20.461 12.974 19.661 1.00 0.00 O
|
| 354 |
+
ATOM 353 SG CYS A 42 17.786 13.164 18.267 1.00 0.00 S
|
| 355 |
+
ATOM 354 N PRO A 43 22.219 12.395 18.285 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PRO A 43 22.868 11.625 19.347 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PRO A 43 23.191 12.471 20.577 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PRO A 43 24.150 11.118 18.682 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PRO A 43 23.168 11.966 21.702 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PRO A 43 24.380 12.049 17.536 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD PRO A 43 23.047 12.474 16.992 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 44 23.454 13.802 20.451 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 44 23.744 14.667 21.590 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 44 22.523 14.811 22.495 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 44 24.211 16.044 21.113 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 44 22.646 14.786 23.722 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 44 25.589 16.015 20.475 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 44 26.380 15.096 20.775 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 44 25.886 16.921 19.667 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 45 21.390 14.972 21.938 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 45 20.168 15.108 22.725 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 45 19.840 13.805 23.448 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 45 18.997 15.516 21.828 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 45 19.406 13.823 24.602 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 45 19.074 16.911 21.205 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 45 17.849 17.170 20.334 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 45 19.203 17.975 22.289 1.00 0.00 C
|
| 378 |
+
ATOM 377 N ILE A 46 20.056 12.674 22.727 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA ILE A 46 19.832 11.365 23.331 1.00 0.00 C
|
| 380 |
+
ATOM 379 C ILE A 46 20.781 11.171 24.511 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB ILE A 46 20.017 10.228 22.301 1.00 0.00 C
|
| 382 |
+
ATOM 381 O ILE A 46 20.361 10.748 25.590 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 ILE A 46 18.857 10.220 21.299 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 ILE A 46 20.139 8.874 23.008 1.00 0.00 C
|
| 385 |
+
ATOM 384 CD1 ILE A 46 19.030 9.226 20.159 1.00 0.00 C
|
| 386 |
+
ATOM 385 N ALA A 47 22.075 11.505 24.291 1.00 0.00 N
|
| 387 |
+
ATOM 386 CA ALA A 47 23.061 11.378 25.361 1.00 0.00 C
|
| 388 |
+
ATOM 387 C ALA A 47 22.688 12.250 26.556 1.00 0.00 C
|
| 389 |
+
ATOM 388 CB ALA A 47 24.452 11.747 24.850 1.00 0.00 C
|
| 390 |
+
ATOM 389 O ALA A 47 22.789 11.816 27.706 1.00 0.00 O
|
| 391 |
+
ATOM 390 N GLU A 48 22.287 13.449 26.348 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA GLU A 48 21.857 14.353 27.411 1.00 0.00 C
|
| 393 |
+
ATOM 392 C GLU A 48 20.695 13.762 28.203 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB GLU A 48 21.461 15.714 26.830 1.00 0.00 C
|
| 395 |
+
ATOM 394 O GLU A 48 20.687 13.814 29.435 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG GLU A 48 21.059 16.738 27.882 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD GLU A 48 20.618 18.067 27.288 1.00 0.00 C
|
| 398 |
+
ATOM 397 OE1 GLU A 48 20.796 18.274 26.067 1.00 0.00 O
|
| 399 |
+
ATOM 398 OE2 GLU A 48 20.092 18.907 28.052 1.00 0.00 O
|
| 400 |
+
ATOM 399 N PHE A 49 19.779 13.280 27.527 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA PHE A 49 18.626 12.665 28.174 1.00 0.00 C
|
| 402 |
+
ATOM 401 C PHE A 49 19.056 11.496 29.052 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB PHE A 49 17.611 12.191 27.129 1.00 0.00 C
|
| 404 |
+
ATOM 403 O PHE A 49 18.635 11.393 30.207 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG PHE A 49 16.517 11.325 27.694 1.00 0.00 C
|
| 406 |
+
ATOM 405 CD1 PHE A 49 15.459 11.888 28.397 1.00 0.00 C
|
| 407 |
+
ATOM 406 CD2 PHE A 49 16.548 9.947 27.521 1.00 0.00 C
|
| 408 |
+
ATOM 407 CE1 PHE A 49 14.446 11.089 28.921 1.00 0.00 C
|
| 409 |
+
ATOM 408 CE2 PHE A 49 15.538 9.142 28.043 1.00 0.00 C
|
| 410 |
+
ATOM 409 CZ PHE A 49 14.489 9.715 28.743 1.00 0.00 C
|
| 411 |
+
ATOM 410 N LEU A 50 19.878 10.566 28.494 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA LEU A 50 20.306 9.382 29.233 1.00 0.00 C
|
| 413 |
+
ATOM 412 C LEU A 50 21.115 9.774 30.465 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB LEU A 50 21.135 8.461 28.336 1.00 0.00 C
|
| 415 |
+
ATOM 414 O LEU A 50 20.972 9.164 31.527 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG LEU A 50 20.389 7.782 27.186 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD1 LEU A 50 21.371 7.058 26.271 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD2 LEU A 50 19.341 6.816 27.725 1.00 0.00 C
|
| 419 |
+
ATOM 418 N GLN A 51 21.854 10.830 30.316 1.00 0.00 N
|
| 420 |
+
ATOM 419 CA GLN A 51 22.610 11.314 31.466 1.00 0.00 C
|
| 421 |
+
ATOM 420 C GLN A 51 21.680 11.863 32.544 1.00 0.00 C
|
| 422 |
+
ATOM 421 CB GLN A 51 23.611 12.390 31.039 1.00 0.00 C
|
| 423 |
+
ATOM 422 O GLN A 51 21.920 11.668 33.738 1.00 0.00 O
|
| 424 |
+
ATOM 423 CG GLN A 51 24.543 12.841 32.155 1.00 0.00 C
|
| 425 |
+
ATOM 424 CD GLN A 51 25.730 11.914 32.339 1.00 0.00 C
|
| 426 |
+
ATOM 425 NE2 GLN A 51 26.437 12.071 33.453 1.00 0.00 N
|
| 427 |
+
ATOM 426 OE1 GLN A 51 26.009 11.064 31.488 1.00 0.00 O
|
| 428 |
+
ATOM 427 N SER A 52 20.672 12.537 32.150 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA SER A 52 19.722 13.113 33.097 1.00 0.00 C
|
| 430 |
+
ATOM 429 C SER A 52 18.972 12.025 33.859 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB SER A 52 18.725 14.018 32.373 1.00 0.00 C
|
| 432 |
+
ATOM 431 O SER A 52 18.440 12.274 34.943 1.00 0.00 O
|
| 433 |
+
ATOM 432 OG SER A 52 17.761 13.249 31.675 1.00 0.00 O
|
| 434 |
+
ATOM 433 N GLN A 53 18.786 10.864 33.264 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA GLN A 53 18.070 9.758 33.892 1.00 0.00 C
|
| 436 |
+
ATOM 435 C GLN A 53 18.947 9.047 34.919 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB GLN A 53 17.587 8.763 32.836 1.00 0.00 C
|
| 438 |
+
ATOM 437 O GLN A 53 18.496 8.116 35.589 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG GLN A 53 16.586 9.350 31.850 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD GLN A 53 15.352 9.912 32.531 1.00 0.00 C
|
| 441 |
+
ATOM 440 NE2 GLN A 53 15.071 11.188 32.288 1.00 0.00 N
|
| 442 |
+
ATOM 441 OE1 GLN A 53 14.657 9.206 33.268 1.00 0.00 O
|
| 443 |
+
ATOM 442 N LYS A 54 20.159 9.402 34.946 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA LYS A 54 21.058 8.773 35.909 1.00 0.00 C
|
| 445 |
+
ATOM 444 C LYS A 54 21.025 9.502 37.249 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB LYS A 54 22.487 8.736 35.367 1.00 0.00 C
|
| 447 |
+
ATOM 446 O LYS A 54 21.055 8.871 38.307 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG LYS A 54 22.666 7.835 34.154 1.00 0.00 C
|
| 449 |
+
ATOM 448 CD LYS A 54 24.091 7.894 33.619 1.00 0.00 C
|
| 450 |
+
ATOM 449 CE LYS A 54 24.261 7.026 32.381 1.00 0.00 C
|
| 451 |
+
ATOM 450 NZ LYS A 54 25.645 7.114 31.827 1.00 0.00 N
|
| 452 |
+
ATOM 451 OXT LYS A 54 20.989 10.530 36.637 1.00 0.00 O
|
| 453 |
+
TER 452 LYS A 54
|
| 454 |
+
END
|
6d07/6d07_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,882 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N GLY A 1 8.863 13.567 6.631 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 9.899 14.584 6.590 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 10.901 14.491 7.723 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 10.727 13.712 8.658 1.00 0.00 O
|
| 6 |
+
ATOM 5 H GLY A 1 8.173 13.825 6.131 1.00 0.00 H
|
| 7 |
+
ATOM 6 H2 GLY A 1 9.187 12.800 6.315 1.00 0.00 H
|
| 8 |
+
ATOM 7 H3 GLY A 1 8.593 13.451 7.471 1.00 0.00 H
|
| 9 |
+
ATOM 8 HA2 GLY A 1 10.372 14.516 5.746 1.00 0.00 H
|
| 10 |
+
ATOM 9 HA3 GLY A 1 9.481 15.459 6.611 1.00 0.00 H
|
| 11 |
+
ATOM 10 N GLU A 2 11.960 15.291 7.624 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 12.979 15.413 8.658 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 12.794 16.746 9.370 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLU A 2 12.654 17.785 8.716 1.00 0.00 O
|
| 15 |
+
ATOM 14 CB GLU A 2 14.381 15.313 8.052 1.00 0.00 C
|
| 16 |
+
ATOM 15 CG GLU A 2 15.518 15.675 8.994 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 16.883 15.467 8.361 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 17.291 14.298 8.185 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 17.544 16.473 8.025 1.00 0.00 O
|
| 20 |
+
ATOM 19 H GLU A 2 12.107 15.788 6.938 1.00 0.00 H
|
| 21 |
+
ATOM 20 HA GLU A 2 12.884 14.688 9.295 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB2 GLU A 2 14.518 14.406 7.736 1.00 0.00 H
|
| 23 |
+
ATOM 22 HB3 GLU A 2 14.425 15.894 7.276 1.00 0.00 H
|
| 24 |
+
ATOM 23 HG2 GLU A 2 15.428 16.602 9.265 1.00 0.00 H
|
| 25 |
+
ATOM 24 HG3 GLU A 2 15.452 15.137 9.798 1.00 0.00 H
|
| 26 |
+
ATOM 25 N TYR A 3 12.783 16.712 10.702 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA TYR A 3 12.527 17.894 11.512 1.00 0.00 C
|
| 28 |
+
ATOM 27 C TYR A 3 13.569 18.008 12.617 1.00 0.00 C
|
| 29 |
+
ATOM 28 O TYR A 3 14.185 17.020 13.025 1.00 0.00 O
|
| 30 |
+
ATOM 29 CB TYR A 3 11.120 17.863 12.134 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG TYR A 3 9.988 17.764 11.135 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD1 TYR A 3 9.533 16.528 10.694 1.00 0.00 C
|
| 33 |
+
ATOM 32 CD2 TYR A 3 9.365 18.905 10.643 1.00 0.00 C
|
| 34 |
+
ATOM 33 CE1 TYR A 3 8.496 16.430 9.787 1.00 0.00 C
|
| 35 |
+
ATOM 34 CE2 TYR A 3 8.322 18.816 9.732 1.00 0.00 C
|
| 36 |
+
ATOM 35 CZ TYR A 3 7.894 17.575 9.309 1.00 0.00 C
|
| 37 |
+
ATOM 36 OH TYR A 3 6.861 17.474 8.405 1.00 0.00 O
|
| 38 |
+
ATOM 37 H TYR A 3 12.925 15.998 11.160 1.00 0.00 H
|
| 39 |
+
ATOM 38 HA TYR A 3 12.582 18.666 10.928 1.00 0.00 H
|
| 40 |
+
ATOM 39 HB2 TYR A 3 11.065 17.109 12.742 1.00 0.00 H
|
| 41 |
+
ATOM 40 HB3 TYR A 3 10.997 18.665 12.665 1.00 0.00 H
|
| 42 |
+
ATOM 41 HD1 TYR A 3 9.934 15.753 11.015 1.00 0.00 H
|
| 43 |
+
ATOM 42 HD2 TYR A 3 9.652 19.742 10.929 1.00 0.00 H
|
| 44 |
+
ATOM 43 HE1 TYR A 3 8.205 15.595 9.500 1.00 0.00 H
|
| 45 |
+
ATOM 44 HE2 TYR A 3 7.915 19.587 9.409 1.00 0.00 H
|
| 46 |
+
ATOM 45 HH TYR A 3 6.638 16.668 8.323 1.00 0.00 H
|
| 47 |
+
ATOM 46 N VAL A 4 13.751 19.234 13.104 1.00 0.00 N
|
| 48 |
+
ATOM 47 CA VAL A 4 14.668 19.503 14.207 1.00 0.00 C
|
| 49 |
+
ATOM 48 C VAL A 4 14.010 19.095 15.517 1.00 0.00 C
|
| 50 |
+
ATOM 49 O VAL A 4 12.829 19.375 15.752 1.00 0.00 O
|
| 51 |
+
ATOM 50 CB VAL A 4 15.071 20.989 14.222 1.00 0.00 C
|
| 52 |
+
ATOM 51 CG1 VAL A 4 15.948 21.295 15.427 1.00 0.00 C
|
| 53 |
+
ATOM 52 CG2 VAL A 4 15.786 21.363 12.932 1.00 0.00 C
|
| 54 |
+
ATOM 53 H VAL A 4 13.347 19.931 12.804 1.00 0.00 H
|
| 55 |
+
ATOM 54 HA VAL A 4 15.479 18.983 14.091 1.00 0.00 H
|
| 56 |
+
ATOM 55 HB VAL A 4 14.264 21.522 14.289 1.00 0.00 H
|
| 57 |
+
ATOM 56 HG11 VAL A 4 16.192 22.234 15.420 1.00 0.00 H
|
| 58 |
+
ATOM 57 HG12 VAL A 4 15.461 21.094 16.241 1.00 0.00 H
|
| 59 |
+
ATOM 58 HG13 VAL A 4 16.751 20.753 15.389 1.00 0.00 H
|
| 60 |
+
ATOM 59 HG21 VAL A 4 16.032 22.301 12.958 1.00 0.00 H
|
| 61 |
+
ATOM 60 HG22 VAL A 4 16.585 20.822 12.836 1.00 0.00 H
|
| 62 |
+
ATOM 61 HG23 VAL A 4 15.197 21.205 12.178 1.00 0.00 H
|
| 63 |
+
ATOM 62 N VAL A 5 14.774 18.426 16.376 1.00 0.00 N
|
| 64 |
+
ATOM 63 CA VAL A 5 14.286 17.942 17.664 1.00 0.00 C
|
| 65 |
+
ATOM 64 C VAL A 5 14.781 18.869 18.765 1.00 0.00 C
|
| 66 |
+
ATOM 65 O VAL A 5 15.952 19.264 18.776 1.00 0.00 O
|
| 67 |
+
ATOM 66 CB VAL A 5 14.745 16.493 17.915 1.00 0.00 C
|
| 68 |
+
ATOM 67 CG1 VAL A 5 14.290 16.016 19.285 1.00 0.00 C
|
| 69 |
+
ATOM 68 CG2 VAL A 5 14.224 15.574 16.818 1.00 0.00 C
|
| 70 |
+
ATOM 69 H VAL A 5 15.600 18.238 16.226 1.00 0.00 H
|
| 71 |
+
ATOM 70 HA VAL A 5 13.316 17.942 17.660 1.00 0.00 H
|
| 72 |
+
ATOM 71 HB VAL A 5 15.715 16.469 17.897 1.00 0.00 H
|
| 73 |
+
ATOM 72 HG11 VAL A 5 14.587 15.103 19.425 1.00 0.00 H
|
| 74 |
+
ATOM 73 HG12 VAL A 5 14.670 16.588 19.970 1.00 0.00 H
|
| 75 |
+
ATOM 74 HG13 VAL A 5 13.322 16.051 19.335 1.00 0.00 H
|
| 76 |
+
ATOM 75 HG21 VAL A 5 14.520 14.666 16.988 1.00 0.00 H
|
| 77 |
+
ATOM 76 HG22 VAL A 5 13.254 15.601 16.807 1.00 0.00 H
|
| 78 |
+
ATOM 77 HG23 VAL A 5 14.565 15.869 15.959 1.00 0.00 H
|
| 79 |
+
ATOM 78 N GLU A 6 13.885 19.222 19.692 1.00 0.00 N
|
| 80 |
+
ATOM 79 CA GLU A 6 14.269 20.013 20.857 1.00 0.00 C
|
| 81 |
+
ATOM 80 C GLU A 6 14.904 19.143 21.931 1.00 0.00 C
|
| 82 |
+
ATOM 81 O GLU A 6 15.968 19.474 22.466 1.00 0.00 O
|
| 83 |
+
ATOM 82 CB GLU A 6 13.050 20.724 21.450 1.00 0.00 C
|
| 84 |
+
ATOM 83 CG GLU A 6 12.238 21.525 20.476 1.00 0.00 C
|
| 85 |
+
ATOM 84 CD GLU A 6 12.729 22.948 20.335 1.00 0.00 C
|
| 86 |
+
ATOM 85 OE1 GLU A 6 12.073 23.858 20.879 1.00 0.00 O
|
| 87 |
+
ATOM 86 OE2 GLU A 6 13.774 23.153 19.686 1.00 0.00 O
|
| 88 |
+
ATOM 87 H GLU A 6 13.052 19.012 19.662 1.00 0.00 H
|
| 89 |
+
ATOM 88 HA GLU A 6 14.918 20.669 20.559 1.00 0.00 H
|
| 90 |
+
ATOM 89 HB2 GLU A 6 12.474 20.059 21.859 1.00 0.00 H
|
| 91 |
+
ATOM 90 HB3 GLU A 6 13.351 21.313 22.159 1.00 0.00 H
|
| 92 |
+
ATOM 91 HG2 GLU A 6 12.261 21.092 19.608 1.00 0.00 H
|
| 93 |
+
ATOM 92 HG3 GLU A 6 11.312 21.534 20.764 1.00 0.00 H
|
| 94 |
+
ATOM 93 N LYS A 7 14.250 18.036 22.270 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA LYS A 7 14.645 17.244 23.422 1.00 0.00 C
|
| 96 |
+
ATOM 95 C LYS A 7 14.097 15.835 23.263 1.00 0.00 C
|
| 97 |
+
ATOM 96 O LYS A 7 13.033 15.632 22.672 1.00 0.00 O
|
| 98 |
+
ATOM 97 CB LYS A 7 14.131 17.883 24.719 1.00 0.00 C
|
| 99 |
+
ATOM 98 CG LYS A 7 14.720 17.307 25.997 1.00 0.00 C
|
| 100 |
+
ATOM 99 CD LYS A 7 14.107 17.967 27.222 1.00 0.00 C
|
| 101 |
+
ATOM 100 CE LYS A 7 14.649 17.366 28.510 1.00 0.00 C
|
| 102 |
+
ATOM 101 NZ LYS A 7 14.091 18.046 29.711 1.00 0.00 N
|
| 103 |
+
ATOM 102 H LYS A 7 13.571 17.728 21.841 1.00 0.00 H
|
| 104 |
+
ATOM 103 HA LYS A 7 15.613 17.209 23.474 1.00 0.00 H
|
| 105 |
+
ATOM 104 HB2 LYS A 7 14.320 18.834 24.692 1.00 0.00 H
|
| 106 |
+
ATOM 105 HB3 LYS A 7 13.166 17.786 24.751 1.00 0.00 H
|
| 107 |
+
ATOM 106 HG2 LYS A 7 14.563 16.350 26.028 1.00 0.00 H
|
| 108 |
+
ATOM 107 HG3 LYS A 7 15.681 17.437 26.002 1.00 0.00 H
|
| 109 |
+
ATOM 108 HD2 LYS A 7 14.293 18.919 27.205 1.00 0.00 H
|
| 110 |
+
ATOM 109 HD3 LYS A 7 13.143 17.865 27.197 1.00 0.00 H
|
| 111 |
+
ATOM 110 HE2 LYS A 7 14.433 16.421 28.543 1.00 0.00 H
|
| 112 |
+
ATOM 111 HE3 LYS A 7 15.616 17.436 28.518 1.00 0.00 H
|
| 113 |
+
ATOM 112 HZ1 LYS A 7 14.753 18.260 30.266 1.00 0.00 H
|
| 114 |
+
ATOM 113 HZ2 LYS A 7 13.663 18.785 29.462 1.00 0.00 H
|
| 115 |
+
ATOM 114 HZ3 LYS A 7 13.523 17.500 30.125 1.00 0.00 H
|
| 116 |
+
ATOM 115 N VAL A 8 14.843 14.867 23.782 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA VAL A 8 14.365 13.496 23.914 1.00 0.00 C
|
| 118 |
+
ATOM 117 C VAL A 8 13.717 13.370 25.286 1.00 0.00 C
|
| 119 |
+
ATOM 118 O VAL A 8 14.390 13.511 26.314 1.00 0.00 O
|
| 120 |
+
ATOM 119 CB VAL A 8 15.508 12.484 23.745 1.00 0.00 C
|
| 121 |
+
ATOM 120 CG1 VAL A 8 15.012 11.074 24.023 1.00 0.00 C
|
| 122 |
+
ATOM 121 CG2 VAL A 8 16.110 12.582 22.349 1.00 0.00 C
|
| 123 |
+
ATOM 122 H VAL A 8 15.645 14.987 24.069 1.00 0.00 H
|
| 124 |
+
ATOM 123 HA VAL A 8 13.721 13.298 23.216 1.00 0.00 H
|
| 125 |
+
ATOM 124 HB VAL A 8 16.204 12.694 24.387 1.00 0.00 H
|
| 126 |
+
ATOM 125 HG11 VAL A 8 15.743 10.446 23.913 1.00 0.00 H
|
| 127 |
+
ATOM 126 HG12 VAL A 8 14.676 11.022 24.931 1.00 0.00 H
|
| 128 |
+
ATOM 127 HG13 VAL A 8 14.300 10.853 23.402 1.00 0.00 H
|
| 129 |
+
ATOM 128 HG21 VAL A 8 16.829 11.937 22.260 1.00 0.00 H
|
| 130 |
+
ATOM 129 HG22 VAL A 8 15.426 12.396 21.687 1.00 0.00 H
|
| 131 |
+
ATOM 130 HG23 VAL A 8 16.459 13.476 22.209 1.00 0.00 H
|
| 132 |
+
ATOM 131 N LEU A 9 12.409 13.114 25.308 1.00 0.00 N
|
| 133 |
+
ATOM 132 CA LEU A 9 11.655 13.151 26.554 1.00 0.00 C
|
| 134 |
+
ATOM 133 C LEU A 9 11.596 11.806 27.263 1.00 0.00 C
|
| 135 |
+
ATOM 134 O LEU A 9 11.552 11.772 28.498 1.00 0.00 O
|
| 136 |
+
ATOM 135 CB LEU A 9 10.231 13.643 26.292 1.00 0.00 C
|
| 137 |
+
ATOM 136 CG LEU A 9 10.094 15.011 25.630 1.00 0.00 C
|
| 138 |
+
ATOM 137 CD1 LEU A 9 8.637 15.281 25.304 1.00 0.00 C
|
| 139 |
+
ATOM 138 CD2 LEU A 9 10.661 16.107 26.520 1.00 0.00 C
|
| 140 |
+
ATOM 139 H LEU A 9 11.943 12.918 24.612 1.00 0.00 H
|
| 141 |
+
ATOM 140 HA LEU A 9 12.127 13.764 27.139 1.00 0.00 H
|
| 142 |
+
ATOM 141 HB2 LEU A 9 9.782 12.989 25.734 1.00 0.00 H
|
| 143 |
+
ATOM 142 HB3 LEU A 9 9.757 13.666 27.138 1.00 0.00 H
|
| 144 |
+
ATOM 143 HG LEU A 9 10.605 15.009 24.805 1.00 0.00 H
|
| 145 |
+
ATOM 144 HD11 LEU A 9 8.555 16.151 24.884 1.00 0.00 H
|
| 146 |
+
ATOM 145 HD12 LEU A 9 8.309 14.598 24.699 1.00 0.00 H
|
| 147 |
+
ATOM 146 HD13 LEU A 9 8.114 15.267 26.121 1.00 0.00 H
|
| 148 |
+
ATOM 147 HD21 LEU A 9 10.563 16.965 26.079 1.00 0.00 H
|
| 149 |
+
ATOM 148 HD22 LEU A 9 10.181 16.120 27.363 1.00 0.00 H
|
| 150 |
+
ATOM 149 HD23 LEU A 9 11.601 15.935 26.686 1.00 0.00 H
|
| 151 |
+
ATOM 150 N ASP A 10 11.582 10.700 26.525 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA ASP A 10 11.470 9.391 27.152 1.00 0.00 C
|
| 153 |
+
ATOM 152 C ASP A 10 11.954 8.330 26.175 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ASP A 10 12.229 8.608 25.004 1.00 0.00 O
|
| 155 |
+
ATOM 154 CB ASP A 10 10.031 9.110 27.603 1.00 0.00 C
|
| 156 |
+
ATOM 155 CG ASP A 10 9.956 8.047 28.689 1.00 0.00 C
|
| 157 |
+
ATOM 156 OD1 ASP A 10 11.020 7.539 29.105 1.00 0.00 O
|
| 158 |
+
ATOM 157 OD2 ASP A 10 8.834 7.721 29.128 1.00 0.00 O
|
| 159 |
+
ATOM 158 H ASP A 10 11.636 10.687 25.667 1.00 0.00 H
|
| 160 |
+
ATOM 159 HA ASP A 10 12.025 9.372 27.948 1.00 0.00 H
|
| 161 |
+
ATOM 160 HB2 ASP A 10 9.632 9.931 27.931 1.00 0.00 H
|
| 162 |
+
ATOM 161 HB3 ASP A 10 9.506 8.825 26.839 1.00 0.00 H
|
| 163 |
+
ATOM 162 N ARG A 11 12.049 7.102 26.680 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA ARG A 11 12.478 5.949 25.903 1.00 0.00 C
|
| 165 |
+
ATOM 164 C ARG A 11 11.657 4.747 26.335 1.00 0.00 C
|
| 166 |
+
ATOM 165 O ARG A 11 11.312 4.617 27.512 1.00 0.00 O
|
| 167 |
+
ATOM 166 CB ARG A 11 13.974 5.665 26.104 1.00 0.00 C
|
| 168 |
+
ATOM 167 CG ARG A 11 14.535 4.554 25.236 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD ARG A 11 15.881 4.075 25.762 1.00 0.00 C
|
| 170 |
+
ATOM 169 NE ARG A 11 15.736 3.373 27.034 1.00 0.00 N
|
| 171 |
+
ATOM 170 CZ ARG A 11 16.744 2.831 27.710 1.00 0.00 C
|
| 172 |
+
ATOM 171 NH1 ARG A 11 17.981 2.910 27.239 1.00 0.00 N
|
| 173 |
+
ATOM 172 NH2 ARG A 11 16.513 2.210 28.859 1.00 0.00 N
|
| 174 |
+
ATOM 173 H ARG A 11 11.862 6.915 27.498 1.00 0.00 H
|
| 175 |
+
ATOM 174 HA ARG A 11 12.341 6.132 24.960 1.00 0.00 H
|
| 176 |
+
ATOM 175 HB2 ARG A 11 14.471 6.479 25.927 1.00 0.00 H
|
| 177 |
+
ATOM 176 HB3 ARG A 11 14.125 5.438 27.035 1.00 0.00 H
|
| 178 |
+
ATOM 177 HG2 ARG A 11 13.911 3.812 25.212 1.00 0.00 H
|
| 179 |
+
ATOM 178 HG3 ARG A 11 14.635 4.870 24.325 1.00 0.00 H
|
| 180 |
+
ATOM 179 HD2 ARG A 11 16.294 3.486 25.111 1.00 0.00 H
|
| 181 |
+
ATOM 180 HD3 ARG A 11 16.475 4.834 25.875 1.00 0.00 H
|
| 182 |
+
ATOM 181 HE ARG A 11 14.946 3.306 27.368 1.00 0.00 H
|
| 183 |
+
ATOM 182 HH11 ARG A 11 18.133 3.313 26.494 1.00 0.00 H
|
| 184 |
+
ATOM 183 HH12 ARG A 11 18.632 2.559 27.678 1.00 0.00 H
|
| 185 |
+
ATOM 184 HH21 ARG A 11 15.711 2.158 29.166 1.00 0.00 H
|
| 186 |
+
ATOM 185 HH22 ARG A 11 17.165 1.859 29.297 1.00 0.00 H
|
| 187 |
+
ATOM 186 N ARG A 12 11.333 3.875 25.383 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA ARG A 12 10.642 2.637 25.703 1.00 0.00 C
|
| 189 |
+
ATOM 188 C ARG A 12 11.192 1.513 24.837 1.00 0.00 C
|
| 190 |
+
ATOM 189 O ARG A 12 11.756 1.739 23.762 1.00 0.00 O
|
| 191 |
+
ATOM 190 CB ARG A 12 9.124 2.762 25.517 1.00 0.00 C
|
| 192 |
+
ATOM 191 CG ARG A 12 8.662 2.824 24.073 1.00 0.00 C
|
| 193 |
+
ATOM 192 CD ARG A 12 7.158 3.065 24.003 1.00 0.00 C
|
| 194 |
+
ATOM 193 NE ARG A 12 6.700 3.302 22.638 1.00 0.00 N
|
| 195 |
+
ATOM 194 CZ ARG A 12 5.494 3.766 22.328 1.00 0.00 C
|
| 196 |
+
ATOM 195 NH1 ARG A 12 4.625 4.048 23.290 1.00 0.00 N
|
| 197 |
+
ATOM 196 NH2 ARG A 12 5.157 3.951 21.057 1.00 0.00 N
|
| 198 |
+
ATOM 197 H ARG A 12 11.506 3.984 24.548 1.00 0.00 H
|
| 199 |
+
ATOM 198 HA ARG A 12 10.799 2.437 26.639 1.00 0.00 H
|
| 200 |
+
ATOM 199 HB2 ARG A 12 8.695 2.007 25.948 1.00 0.00 H
|
| 201 |
+
ATOM 200 HB3 ARG A 12 8.820 3.561 25.975 1.00 0.00 H
|
| 202 |
+
ATOM 201 HG2 ARG A 12 9.131 3.535 23.608 1.00 0.00 H
|
| 203 |
+
ATOM 202 HG3 ARG A 12 8.884 1.995 23.621 1.00 0.00 H
|
| 204 |
+
ATOM 203 HD2 ARG A 12 6.692 2.298 24.370 1.00 0.00 H
|
| 205 |
+
ATOM 204 HD3 ARG A 12 6.928 3.828 24.556 1.00 0.00 H
|
| 206 |
+
ATOM 205 HE ARG A 12 7.244 3.131 21.994 1.00 0.00 H
|
| 207 |
+
ATOM 206 HH11 ARG A 12 4.842 3.931 24.114 1.00 0.00 H
|
| 208 |
+
ATOM 207 HH12 ARG A 12 3.844 4.348 23.090 1.00 0.00 H
|
| 209 |
+
ATOM 208 HH21 ARG A 12 5.720 3.770 20.432 1.00 0.00 H
|
| 210 |
+
ATOM 209 HH22 ARG A 12 4.376 4.251 20.859 1.00 0.00 H
|
| 211 |
+
ATOM 210 N VAL A 13 11.019 0.291 25.325 1.00 0.00 N
|
| 212 |
+
ATOM 211 CA VAL A 13 11.506 -0.908 24.657 1.00 0.00 C
|
| 213 |
+
ATOM 212 C VAL A 13 10.298 -1.780 24.353 1.00 0.00 C
|
| 214 |
+
ATOM 213 O VAL A 13 9.639 -2.282 25.272 1.00 0.00 O
|
| 215 |
+
ATOM 214 CB VAL A 13 12.533 -1.660 25.510 1.00 0.00 C
|
| 216 |
+
ATOM 215 CG1 VAL A 13 12.791 -3.025 24.919 1.00 0.00 C
|
| 217 |
+
ATOM 216 CG2 VAL A 13 13.822 -0.857 25.615 1.00 0.00 C
|
| 218 |
+
ATOM 217 H VAL A 13 10.609 0.133 26.064 1.00 0.00 H
|
| 219 |
+
ATOM 218 HA VAL A 13 11.966 -0.666 23.838 1.00 0.00 H
|
| 220 |
+
ATOM 219 HB VAL A 13 12.179 -1.776 26.406 1.00 0.00 H
|
| 221 |
+
ATOM 220 HG11 VAL A 13 13.442 -3.496 25.463 1.00 0.00 H
|
| 222 |
+
ATOM 221 HG12 VAL A 13 11.963 -3.530 24.896 1.00 0.00 H
|
| 223 |
+
ATOM 222 HG13 VAL A 13 13.134 -2.928 24.017 1.00 0.00 H
|
| 224 |
+
ATOM 223 HG21 VAL A 13 14.463 -1.343 26.157 1.00 0.00 H
|
| 225 |
+
ATOM 224 HG22 VAL A 13 14.189 -0.717 24.728 1.00 0.00 H
|
| 226 |
+
ATOM 225 HG23 VAL A 13 13.636 0.001 26.027 1.00 0.00 H
|
| 227 |
+
ATOM 226 N VAL A 14 9.998 -1.953 23.067 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA VAL A 14 8.832 -2.702 22.617 1.00 0.00 C
|
| 229 |
+
ATOM 228 C VAL A 14 9.263 -3.652 21.510 1.00 0.00 C
|
| 230 |
+
ATOM 229 O VAL A 14 9.906 -3.231 20.542 1.00 0.00 O
|
| 231 |
+
ATOM 230 CB VAL A 14 7.708 -1.775 22.118 1.00 0.00 C
|
| 232 |
+
ATOM 231 CG1 VAL A 14 6.531 -2.597 21.625 1.00 0.00 C
|
| 233 |
+
ATOM 232 CG2 VAL A 14 7.269 -0.811 23.219 1.00 0.00 C
|
| 234 |
+
ATOM 233 H VAL A 14 10.473 -1.634 22.425 1.00 0.00 H
|
| 235 |
+
ATOM 234 HA VAL A 14 8.474 -3.199 23.369 1.00 0.00 H
|
| 236 |
+
ATOM 235 HB VAL A 14 8.050 -1.249 21.379 1.00 0.00 H
|
| 237 |
+
ATOM 236 HG11 VAL A 14 5.830 -2.004 21.313 1.00 0.00 H
|
| 238 |
+
ATOM 237 HG12 VAL A 14 6.818 -3.169 20.896 1.00 0.00 H
|
| 239 |
+
ATOM 238 HG13 VAL A 14 6.192 -3.145 22.350 1.00 0.00 H
|
| 240 |
+
ATOM 239 HG21 VAL A 14 6.562 -0.238 22.884 1.00 0.00 H
|
| 241 |
+
ATOM 240 HG22 VAL A 14 6.942 -1.316 23.980 1.00 0.00 H
|
| 242 |
+
ATOM 241 HG23 VAL A 14 8.024 -0.267 23.493 1.00 0.00 H
|
| 243 |
+
ATOM 242 N LYS A 15 8.906 -4.927 21.654 1.00 0.00 N
|
| 244 |
+
ATOM 243 CA LYS A 15 9.192 -5.954 20.651 1.00 0.00 C
|
| 245 |
+
ATOM 244 C LYS A 15 10.669 -5.962 20.267 1.00 0.00 C
|
| 246 |
+
ATOM 245 O LYS A 15 11.029 -6.047 19.091 1.00 0.00 O
|
| 247 |
+
ATOM 246 CB LYS A 15 8.301 -5.780 19.419 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG LYS A 15 6.815 -5.826 19.743 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD LYS A 15 5.966 -6.050 18.506 1.00 0.00 C
|
| 250 |
+
ATOM 249 CE LYS A 15 4.484 -5.940 18.837 1.00 0.00 C
|
| 251 |
+
ATOM 250 NZ LYS A 15 4.102 -6.798 19.994 1.00 0.00 N
|
| 252 |
+
ATOM 251 H LYS A 15 8.487 -5.224 22.344 1.00 0.00 H
|
| 253 |
+
ATOM 252 HA LYS A 15 8.990 -6.816 21.046 1.00 0.00 H
|
| 254 |
+
ATOM 253 HB2 LYS A 15 8.508 -4.932 18.995 1.00 0.00 H
|
| 255 |
+
ATOM 254 HB3 LYS A 15 8.508 -6.477 18.776 1.00 0.00 H
|
| 256 |
+
ATOM 255 HG2 LYS A 15 6.647 -6.536 20.382 1.00 0.00 H
|
| 257 |
+
ATOM 256 HG3 LYS A 15 6.552 -4.994 20.168 1.00 0.00 H
|
| 258 |
+
ATOM 257 HD2 LYS A 15 6.199 -5.398 17.827 1.00 0.00 H
|
| 259 |
+
ATOM 258 HD3 LYS A 15 6.154 -6.926 18.134 1.00 0.00 H
|
| 260 |
+
ATOM 259 HE2 LYS A 15 4.266 -5.016 19.036 1.00 0.00 H
|
| 261 |
+
ATOM 260 HE3 LYS A 15 3.961 -6.194 18.061 1.00 0.00 H
|
| 262 |
+
ATOM 261 HZ1 LYS A 15 3.217 -6.892 20.015 1.00 0.00 H
|
| 263 |
+
ATOM 262 HZ2 LYS A 15 4.483 -7.598 19.909 1.00 0.00 H
|
| 264 |
+
ATOM 263 HZ3 LYS A 15 4.377 -6.417 20.750 1.00 0.00 H
|
| 265 |
+
ATOM 264 N GLY A 16 11.531 -5.869 21.278 1.00 0.00 N
|
| 266 |
+
ATOM 265 CA GLY A 16 12.964 -5.928 21.066 1.00 0.00 C
|
| 267 |
+
ATOM 266 C GLY A 16 13.571 -4.728 20.379 1.00 0.00 C
|
| 268 |
+
ATOM 267 O GLY A 16 14.721 -4.808 19.936 1.00 0.00 O
|
| 269 |
+
ATOM 268 H GLY A 16 11.298 -5.771 22.100 1.00 0.00 H
|
| 270 |
+
ATOM 269 HA2 GLY A 16 13.398 -6.042 21.926 1.00 0.00 H
|
| 271 |
+
ATOM 270 HA3 GLY A 16 13.165 -6.718 20.540 1.00 0.00 H
|
| 272 |
+
ATOM 271 N LYS A 17 12.843 -3.616 20.277 1.00 0.00 N
|
| 273 |
+
ATOM 272 CA LYS A 17 13.336 -2.422 19.607 1.00 0.00 C
|
| 274 |
+
ATOM 273 C LYS A 17 13.160 -1.206 20.507 1.00 0.00 C
|
| 275 |
+
ATOM 274 O LYS A 17 12.277 -1.169 21.369 1.00 0.00 O
|
| 276 |
+
ATOM 275 CB LYS A 17 12.622 -2.198 18.267 1.00 0.00 C
|
| 277 |
+
ATOM 276 CG LYS A 17 12.851 -3.319 17.265 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD LYS A 17 12.166 -3.037 15.941 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE LYS A 17 12.700 -1.766 15.303 1.00 0.00 C
|
| 280 |
+
ATOM 279 NZ LYS A 17 14.163 -1.846 15.039 1.00 0.00 N
|
| 281 |
+
ATOM 280 H LYS A 17 12.048 -3.536 20.596 1.00 0.00 H
|
| 282 |
+
ATOM 281 HA LYS A 17 14.280 -2.549 19.424 1.00 0.00 H
|
| 283 |
+
ATOM 282 HB2 LYS A 17 11.670 -2.106 18.427 1.00 0.00 H
|
| 284 |
+
ATOM 283 HB3 LYS A 17 12.927 -1.362 17.882 1.00 0.00 H
|
| 285 |
+
ATOM 284 HG2 LYS A 17 13.803 -3.433 17.119 1.00 0.00 H
|
| 286 |
+
ATOM 285 HG3 LYS A 17 12.518 -4.153 17.631 1.00 0.00 H
|
| 287 |
+
ATOM 286 HD2 LYS A 17 12.301 -3.785 15.339 1.00 0.00 H
|
| 288 |
+
ATOM 287 HD3 LYS A 17 11.210 -2.954 16.080 1.00 0.00 H
|
| 289 |
+
ATOM 288 HE2 LYS A 17 12.231 -1.601 14.470 1.00 0.00 H
|
| 290 |
+
ATOM 289 HE3 LYS A 17 12.518 -1.012 15.885 1.00 0.00 H
|
| 291 |
+
ATOM 290 HZ1 LYS A 17 14.398 -1.204 14.469 1.00 0.00 H
|
| 292 |
+
ATOM 291 HZ2 LYS A 17 14.609 -1.742 15.802 1.00 0.00 H
|
| 293 |
+
ATOM 292 HZ3 LYS A 17 14.359 -2.640 14.688 1.00 0.00 H
|
| 294 |
+
ATOM 293 N VAL A 18 14.008 -0.204 20.283 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA VAL A 18 14.084 0.986 21.124 1.00 0.00 C
|
| 296 |
+
ATOM 295 C VAL A 18 13.396 2.146 20.414 1.00 0.00 C
|
| 297 |
+
ATOM 296 O VAL A 18 13.682 2.429 19.244 1.00 0.00 O
|
| 298 |
+
ATOM 297 CB VAL A 18 15.546 1.336 21.453 1.00 0.00 C
|
| 299 |
+
ATOM 298 CG1 VAL A 18 15.612 2.535 22.380 1.00 0.00 C
|
| 300 |
+
ATOM 299 CG2 VAL A 18 16.260 0.137 22.070 1.00 0.00 C
|
| 301 |
+
ATOM 300 H VAL A 18 14.564 -0.198 19.627 1.00 0.00 H
|
| 302 |
+
ATOM 301 HA VAL A 18 13.631 0.811 21.964 1.00 0.00 H
|
| 303 |
+
ATOM 302 HB VAL A 18 15.998 1.566 20.626 1.00 0.00 H
|
| 304 |
+
ATOM 303 HG11 VAL A 18 16.539 2.742 22.577 1.00 0.00 H
|
| 305 |
+
ATOM 304 HG12 VAL A 18 15.195 3.299 21.952 1.00 0.00 H
|
| 306 |
+
ATOM 305 HG13 VAL A 18 15.144 2.332 23.205 1.00 0.00 H
|
| 307 |
+
ATOM 306 HG21 VAL A 18 17.179 0.375 22.271 1.00 0.00 H
|
| 308 |
+
ATOM 307 HG22 VAL A 18 15.808 -0.123 22.888 1.00 0.00 H
|
| 309 |
+
ATOM 308 HG23 VAL A 18 16.248 -0.604 21.444 1.00 0.00 H
|
| 310 |
+
ATOM 309 N GLU A 19 12.497 2.824 21.125 1.00 0.00 N
|
| 311 |
+
ATOM 310 CA GLU A 19 11.830 4.014 20.619 1.00 0.00 C
|
| 312 |
+
ATOM 311 C GLU A 19 12.024 5.158 21.603 1.00 0.00 C
|
| 313 |
+
ATOM 312 O GLU A 19 12.119 4.946 22.815 1.00 0.00 O
|
| 314 |
+
ATOM 313 CB GLU A 19 10.328 3.776 20.394 1.00 0.00 C
|
| 315 |
+
ATOM 314 CG GLU A 19 10.009 2.743 19.329 1.00 0.00 C
|
| 316 |
+
ATOM 315 CD GLU A 19 8.517 2.539 19.145 1.00 0.00 C
|
| 317 |
+
ATOM 316 OE1 GLU A 19 7.737 3.055 19.973 1.00 0.00 O
|
| 318 |
+
ATOM 317 OE2 GLU A 19 8.123 1.864 18.169 1.00 0.00 O
|
| 319 |
+
ATOM 318 H GLU A 19 12.257 2.602 21.921 1.00 0.00 H
|
| 320 |
+
ATOM 319 HA GLU A 19 12.225 4.237 19.762 1.00 0.00 H
|
| 321 |
+
ATOM 320 HB2 GLU A 19 9.927 3.495 21.232 1.00 0.00 H
|
| 322 |
+
ATOM 321 HB3 GLU A 19 9.912 4.617 20.148 1.00 0.00 H
|
| 323 |
+
ATOM 322 HG2 GLU A 19 10.401 3.020 18.486 1.00 0.00 H
|
| 324 |
+
ATOM 323 HG3 GLU A 19 10.421 1.898 19.569 1.00 0.00 H
|
| 325 |
+
ATOM 324 N TYR A 20 12.076 6.376 21.071 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA TYR A 20 12.238 7.577 21.875 1.00 0.00 C
|
| 327 |
+
ATOM 326 C TYR A 20 11.057 8.513 21.658 1.00 0.00 C
|
| 328 |
+
ATOM 327 O TYR A 20 10.532 8.623 20.545 1.00 0.00 O
|
| 329 |
+
ATOM 328 CB TYR A 20 13.541 8.305 21.534 1.00 0.00 C
|
| 330 |
+
ATOM 329 CG TYR A 20 14.802 7.555 21.917 1.00 0.00 C
|
| 331 |
+
ATOM 330 CD1 TYR A 20 15.318 7.633 23.206 1.00 0.00 C
|
| 332 |
+
ATOM 331 CD2 TYR A 20 15.485 6.786 20.986 1.00 0.00 C
|
| 333 |
+
ATOM 332 CE1 TYR A 20 16.473 6.960 23.556 1.00 0.00 C
|
| 334 |
+
ATOM 333 CE2 TYR A 20 16.642 6.105 21.328 1.00 0.00 C
|
| 335 |
+
ATOM 334 CZ TYR A 20 17.130 6.196 22.615 1.00 0.00 C
|
| 336 |
+
ATOM 335 OH TYR A 20 18.279 5.525 22.963 1.00 0.00 O
|
| 337 |
+
ATOM 336 H TYR A 20 12.018 6.527 20.226 1.00 0.00 H
|
| 338 |
+
ATOM 337 HA TYR A 20 12.275 7.309 22.806 1.00 0.00 H
|
| 339 |
+
ATOM 338 HB2 TYR A 20 13.560 8.480 20.580 1.00 0.00 H
|
| 340 |
+
ATOM 339 HB3 TYR A 20 13.543 9.166 21.980 1.00 0.00 H
|
| 341 |
+
ATOM 340 HD1 TYR A 20 14.878 8.147 23.844 1.00 0.00 H
|
| 342 |
+
ATOM 341 HD2 TYR A 20 15.160 6.727 20.117 1.00 0.00 H
|
| 343 |
+
ATOM 342 HE1 TYR A 20 16.806 7.022 24.422 1.00 0.00 H
|
| 344 |
+
ATOM 343 HE2 TYR A 20 17.087 5.590 20.694 1.00 0.00 H
|
| 345 |
+
ATOM 344 HH TYR A 20 18.306 5.429 23.797 1.00 0.00 H
|
| 346 |
+
ATOM 345 N LEU A 21 10.646 9.187 22.727 1.00 0.00 N
|
| 347 |
+
ATOM 346 CA LEU A 21 9.607 10.206 22.658 1.00 0.00 C
|
| 348 |
+
ATOM 347 C LEU A 21 10.271 11.558 22.419 1.00 0.00 C
|
| 349 |
+
ATOM 348 O LEU A 21 11.108 11.990 23.218 1.00 0.00 O
|
| 350 |
+
ATOM 349 CB LEU A 21 8.785 10.216 23.944 1.00 0.00 C
|
| 351 |
+
ATOM 350 CG LEU A 21 7.631 11.212 24.047 1.00 0.00 C
|
| 352 |
+
ATOM 351 CD1 LEU A 21 6.619 10.974 22.941 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD2 LEU A 21 6.980 11.099 25.414 1.00 0.00 C
|
| 354 |
+
ATOM 353 H LEU A 21 10.964 9.065 23.517 1.00 0.00 H
|
| 355 |
+
ATOM 354 HA LEU A 21 8.999 10.013 21.927 1.00 0.00 H
|
| 356 |
+
ATOM 355 HB2 LEU A 21 8.422 9.326 24.072 1.00 0.00 H
|
| 357 |
+
ATOM 356 HB3 LEU A 21 9.390 10.385 24.683 1.00 0.00 H
|
| 358 |
+
ATOM 357 HG LEU A 21 7.978 12.112 23.941 1.00 0.00 H
|
| 359 |
+
ATOM 358 HD11 LEU A 21 5.895 11.614 23.022 1.00 0.00 H
|
| 360 |
+
ATOM 359 HD12 LEU A 21 7.050 11.081 22.079 1.00 0.00 H
|
| 361 |
+
ATOM 360 HD13 LEU A 21 6.264 10.074 23.015 1.00 0.00 H
|
| 362 |
+
ATOM 361 HD21 LEU A 21 6.248 11.732 25.477 1.00 0.00 H
|
| 363 |
+
ATOM 362 HD22 LEU A 21 6.640 10.199 25.537 1.00 0.00 H
|
| 364 |
+
ATOM 363 HD23 LEU A 21 7.636 11.294 26.102 1.00 0.00 H
|
| 365 |
+
ATOM 364 N LEU A 22 9.904 12.220 21.324 1.00 0.00 N
|
| 366 |
+
ATOM 365 CA LEU A 22 10.612 13.401 20.849 1.00 0.00 C
|
| 367 |
+
ATOM 366 C LEU A 22 9.738 14.646 20.932 1.00 0.00 C
|
| 368 |
+
ATOM 367 O LEU A 22 8.553 14.612 20.588 1.00 0.00 O
|
| 369 |
+
ATOM 368 CB LEU A 22 11.080 13.213 19.402 1.00 0.00 C
|
| 370 |
+
ATOM 369 CG LEU A 22 11.963 12.005 19.076 1.00 0.00 C
|
| 371 |
+
ATOM 370 CD1 LEU A 22 12.483 12.096 17.649 1.00 0.00 C
|
| 372 |
+
ATOM 371 CD2 LEU A 22 13.113 11.888 20.064 1.00 0.00 C
|
| 373 |
+
ATOM 372 H LEU A 22 9.234 11.994 20.835 1.00 0.00 H
|
| 374 |
+
ATOM 373 HA LEU A 22 11.383 13.520 21.425 1.00 0.00 H
|
| 375 |
+
ATOM 374 HB2 LEU A 22 10.291 13.163 18.840 1.00 0.00 H
|
| 376 |
+
ATOM 375 HB3 LEU A 22 11.564 14.012 19.141 1.00 0.00 H
|
| 377 |
+
ATOM 376 HG LEU A 22 11.422 11.204 19.154 1.00 0.00 H
|
| 378 |
+
ATOM 377 HD11 LEU A 22 13.040 11.325 17.458 1.00 0.00 H
|
| 379 |
+
ATOM 378 HD12 LEU A 22 11.735 12.115 17.032 1.00 0.00 H
|
| 380 |
+
ATOM 379 HD13 LEU A 22 13.007 12.906 17.546 1.00 0.00 H
|
| 381 |
+
ATOM 380 HD21 LEU A 22 13.657 11.117 19.838 1.00 0.00 H
|
| 382 |
+
ATOM 381 HD22 LEU A 22 13.657 12.690 20.024 1.00 0.00 H
|
| 383 |
+
ATOM 382 HD23 LEU A 22 12.760 11.782 20.961 1.00 0.00 H
|
| 384 |
+
ATOM 383 N LYS A 23 10.339 15.746 21.378 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA LYS A 23 9.740 17.071 21.292 1.00 0.00 C
|
| 386 |
+
ATOM 385 C LYS A 23 10.306 17.767 20.059 1.00 0.00 C
|
| 387 |
+
ATOM 386 O LYS A 23 11.525 17.931 19.943 1.00 0.00 O
|
| 388 |
+
ATOM 387 CB LYS A 23 10.024 17.883 22.556 1.00 0.00 C
|
| 389 |
+
ATOM 388 CG LYS A 23 9.655 19.357 22.459 1.00 0.00 C
|
| 390 |
+
ATOM 389 CD LYS A 23 8.159 19.554 22.298 1.00 0.00 C
|
| 391 |
+
ATOM 390 CE LYS A 23 7.770 21.022 22.441 1.00 0.00 C
|
| 392 |
+
ATOM 391 NZ LYS A 23 8.232 21.863 21.302 1.00 0.00 N
|
| 393 |
+
ATOM 392 H LYS A 23 11.117 15.742 21.744 1.00 0.00 H
|
| 394 |
+
ATOM 393 HA LYS A 23 8.776 16.993 21.215 1.00 0.00 H
|
| 395 |
+
ATOM 394 HB2 LYS A 23 9.537 17.488 23.296 1.00 0.00 H
|
| 396 |
+
ATOM 395 HB3 LYS A 23 10.968 17.811 22.767 1.00 0.00 H
|
| 397 |
+
ATOM 396 HG2 LYS A 23 9.958 19.819 23.256 1.00 0.00 H
|
| 398 |
+
ATOM 397 HG3 LYS A 23 10.117 19.757 21.706 1.00 0.00 H
|
| 399 |
+
ATOM 398 HD2 LYS A 23 7.880 19.227 21.428 1.00 0.00 H
|
| 400 |
+
ATOM 399 HD3 LYS A 23 7.689 19.027 22.963 1.00 0.00 H
|
| 401 |
+
ATOM 400 HE2 LYS A 23 6.805 21.089 22.515 1.00 0.00 H
|
| 402 |
+
ATOM 401 HE3 LYS A 23 8.143 21.371 23.266 1.00 0.00 H
|
| 403 |
+
ATOM 402 HZ1 LYS A 23 8.032 22.715 21.462 1.00 0.00 H
|
| 404 |
+
ATOM 403 HZ2 LYS A 23 9.113 21.778 21.208 1.00 0.00 H
|
| 405 |
+
ATOM 404 HZ3 LYS A 23 7.828 21.599 20.554 1.00 0.00 H
|
| 406 |
+
ATOM 405 N TRP A 24 9.427 18.164 19.143 1.00 0.00 N
|
| 407 |
+
ATOM 406 CA TRP A 24 9.843 18.723 17.863 1.00 0.00 C
|
| 408 |
+
ATOM 407 C TRP A 24 9.931 20.242 17.940 1.00 0.00 C
|
| 409 |
+
ATOM 408 O TRP A 24 9.095 20.893 18.572 1.00 0.00 O
|
| 410 |
+
ATOM 409 CB TRP A 24 8.869 18.314 16.758 1.00 0.00 C
|
| 411 |
+
ATOM 410 CG TRP A 24 8.696 16.830 16.611 1.00 0.00 C
|
| 412 |
+
ATOM 411 CD1 TRP A 24 7.682 16.066 17.119 1.00 0.00 C
|
| 413 |
+
ATOM 412 CD2 TRP A 24 9.558 15.930 15.903 1.00 0.00 C
|
| 414 |
+
ATOM 413 NE1 TRP A 24 7.861 14.749 16.772 1.00 0.00 N
|
| 415 |
+
ATOM 414 CE2 TRP A 24 9.006 14.640 16.025 1.00 0.00 C
|
| 416 |
+
ATOM 415 CE3 TRP A 24 10.742 16.092 15.177 1.00 0.00 C
|
| 417 |
+
ATOM 416 CZ2 TRP A 24 9.596 13.519 15.448 1.00 0.00 C
|
| 418 |
+
ATOM 417 CZ3 TRP A 24 11.325 14.980 14.605 1.00 0.00 C
|
| 419 |
+
ATOM 418 CH2 TRP A 24 10.751 13.708 14.743 1.00 0.00 C
|
| 420 |
+
ATOM 419 H TRP A 24 8.575 18.117 19.247 1.00 0.00 H
|
| 421 |
+
ATOM 420 HA TRP A 24 10.722 18.371 17.654 1.00 0.00 H
|
| 422 |
+
ATOM 421 HB2 TRP A 24 8.004 18.714 16.938 1.00 0.00 H
|
| 423 |
+
ATOM 422 HB3 TRP A 24 9.180 18.679 15.915 1.00 0.00 H
|
| 424 |
+
ATOM 423 HD1 TRP A 24 6.974 16.391 17.626 1.00 0.00 H
|
| 425 |
+
ATOM 424 HE1 TRP A 24 7.340 14.099 16.988 1.00 0.00 H
|
| 426 |
+
ATOM 425 HE3 TRP A 24 11.129 16.932 15.082 1.00 0.00 H
|
| 427 |
+
ATOM 426 HZ2 TRP A 24 9.219 12.674 15.539 1.00 0.00 H
|
| 428 |
+
ATOM 427 HZ3 TRP A 24 12.112 15.076 14.119 1.00 0.00 H
|
| 429 |
+
ATOM 428 HH2 TRP A 24 11.166 12.977 14.346 1.00 0.00 H
|
| 430 |
+
ATOM 429 N LYS A 25 10.949 20.800 17.282 1.00 0.00 N
|
| 431 |
+
ATOM 430 CA LYS A 25 11.175 22.241 17.322 1.00 0.00 C
|
| 432 |
+
ATOM 431 C LYS A 25 10.100 22.988 16.544 1.00 0.00 C
|
| 433 |
+
ATOM 432 O LYS A 25 9.852 22.699 15.370 1.00 0.00 O
|
| 434 |
+
ATOM 433 CB LYS A 25 12.555 22.583 16.761 1.00 0.00 C
|
| 435 |
+
ATOM 434 CG LYS A 25 12.830 24.079 16.717 1.00 0.00 C
|
| 436 |
+
ATOM 435 CD LYS A 25 14.254 24.383 16.281 1.00 0.00 C
|
| 437 |
+
ATOM 436 CE LYS A 25 14.543 25.876 16.356 1.00 0.00 C
|
| 438 |
+
ATOM 437 NZ LYS A 25 15.961 26.191 16.017 1.00 0.00 N
|
| 439 |
+
ATOM 438 H LYS A 25 11.517 20.361 16.809 1.00 0.00 H
|
| 440 |
+
ATOM 439 HA LYS A 25 11.132 22.521 18.250 1.00 0.00 H
|
| 441 |
+
ATOM 440 HB2 LYS A 25 13.234 22.151 17.303 1.00 0.00 H
|
| 442 |
+
ATOM 441 HB3 LYS A 25 12.633 22.219 15.865 1.00 0.00 H
|
| 443 |
+
ATOM 442 HG2 LYS A 25 12.208 24.504 16.106 1.00 0.00 H
|
| 444 |
+
ATOM 443 HG3 LYS A 25 12.672 24.462 17.594 1.00 0.00 H
|
| 445 |
+
ATOM 444 HD2 LYS A 25 14.878 23.901 16.846 1.00 0.00 H
|
| 446 |
+
ATOM 445 HD3 LYS A 25 14.392 24.069 15.374 1.00 0.00 H
|
| 447 |
+
ATOM 446 HE2 LYS A 25 13.954 26.349 15.748 1.00 0.00 H
|
| 448 |
+
ATOM 447 HE3 LYS A 25 14.346 26.198 17.250 1.00 0.00 H
|
| 449 |
+
ATOM 448 HZ1 LYS A 25 16.272 26.806 16.581 1.00 0.00 H
|
| 450 |
+
ATOM 449 HZ2 LYS A 25 16.453 25.452 16.083 1.00 0.00 H
|
| 451 |
+
ATOM 450 HZ3 LYS A 25 16.005 26.503 15.185 1.00 0.00 H
|
| 452 |
+
ATOM 451 N GLY A 26 9.479 23.969 17.196 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA GLY A 26 8.441 24.758 16.568 1.00 0.00 C
|
| 454 |
+
ATOM 453 C GLY A 26 7.072 24.123 16.571 1.00 0.00 C
|
| 455 |
+
ATOM 454 O GLY A 26 6.156 24.653 15.931 1.00 0.00 O
|
| 456 |
+
ATOM 455 H GLY A 26 9.651 24.190 18.009 1.00 0.00 H
|
| 457 |
+
ATOM 456 HA2 GLY A 26 8.387 25.615 17.019 1.00 0.00 H
|
| 458 |
+
ATOM 457 HA3 GLY A 26 8.699 24.936 15.650 1.00 0.00 H
|
| 459 |
+
ATOM 458 N PHE A 27 6.899 23.012 17.276 1.00 0.00 N
|
| 460 |
+
ATOM 459 CA PHE A 27 5.636 22.301 17.334 1.00 0.00 C
|
| 461 |
+
ATOM 460 C PHE A 27 5.158 22.208 18.775 1.00 0.00 C
|
| 462 |
+
ATOM 461 O PHE A 27 5.943 22.291 19.723 1.00 0.00 O
|
| 463 |
+
ATOM 462 CB PHE A 27 5.764 20.900 16.725 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG PHE A 27 6.021 20.907 15.246 1.00 0.00 C
|
| 465 |
+
ATOM 464 CD1 PHE A 27 7.313 20.998 14.754 1.00 0.00 C
|
| 466 |
+
ATOM 465 CD2 PHE A 27 4.968 20.830 14.346 1.00 0.00 C
|
| 467 |
+
ATOM 466 CE1 PHE A 27 7.553 21.012 13.392 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE2 PHE A 27 5.201 20.840 12.980 1.00 0.00 C
|
| 469 |
+
ATOM 468 CZ PHE A 27 6.494 20.930 12.502 1.00 0.00 C
|
| 470 |
+
ATOM 469 H PHE A 27 7.524 22.647 17.740 1.00 0.00 H
|
| 471 |
+
ATOM 470 HA PHE A 27 4.983 22.795 16.814 1.00 0.00 H
|
| 472 |
+
ATOM 471 HB2 PHE A 27 6.486 20.428 17.169 1.00 0.00 H
|
| 473 |
+
ATOM 472 HB3 PHE A 27 4.950 20.403 16.902 1.00 0.00 H
|
| 474 |
+
ATOM 473 HD1 PHE A 27 8.028 21.050 15.347 1.00 0.00 H
|
| 475 |
+
ATOM 474 HD2 PHE A 27 4.096 20.771 14.663 1.00 0.00 H
|
| 476 |
+
ATOM 475 HE1 PHE A 27 8.424 21.076 13.074 1.00 0.00 H
|
| 477 |
+
ATOM 476 HE2 PHE A 27 4.488 20.786 12.386 1.00 0.00 H
|
| 478 |
+
ATOM 477 HZ PHE A 27 6.653 20.936 11.586 1.00 0.00 H
|
| 479 |
+
ATOM 478 N SER A 28 3.848 22.040 18.923 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 28 3.242 21.885 20.234 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 28 3.746 20.615 20.913 1.00 0.00 C
|
| 482 |
+
ATOM 481 O SER A 28 4.176 19.657 20.264 1.00 0.00 O
|
| 483 |
+
ATOM 482 CB SER A 28 1.718 21.838 20.106 1.00 0.00 C
|
| 484 |
+
ATOM 483 OG SER A 28 1.117 21.436 21.321 1.00 0.00 O
|
| 485 |
+
ATOM 484 H SER A 28 3.291 22.013 18.269 1.00 0.00 H
|
| 486 |
+
ATOM 485 HA SER A 28 3.492 22.647 20.779 1.00 0.00 H
|
| 487 |
+
ATOM 486 HB2 SER A 28 1.385 22.713 19.851 1.00 0.00 H
|
| 488 |
+
ATOM 487 HB3 SER A 28 1.469 21.222 19.399 1.00 0.00 H
|
| 489 |
+
ATOM 488 HG SER A 28 0.300 21.286 21.194 1.00 0.00 H
|
| 490 |
+
ATOM 489 N ASP A 29 3.690 20.613 22.247 1.00 0.00 N
|
| 491 |
+
ATOM 490 CA ASP A 29 3.940 19.378 22.980 1.00 0.00 C
|
| 492 |
+
ATOM 491 C ASP A 29 2.889 18.317 22.674 1.00 0.00 C
|
| 493 |
+
ATOM 492 O ASP A 29 3.144 17.126 22.884 1.00 0.00 O
|
| 494 |
+
ATOM 493 CB ASP A 29 3.985 19.647 24.483 1.00 0.00 C
|
| 495 |
+
ATOM 494 CG ASP A 29 5.054 20.652 24.863 1.00 0.00 C
|
| 496 |
+
ATOM 495 OD1 ASP A 29 4.780 21.867 24.779 1.00 0.00 O
|
| 497 |
+
ATOM 496 OD2 ASP A 29 6.166 20.228 25.245 1.00 0.00 O
|
| 498 |
+
ATOM 497 H ASP A 29 3.513 21.300 22.733 1.00 0.00 H
|
| 499 |
+
ATOM 498 HA ASP A 29 4.801 19.039 22.690 1.00 0.00 H
|
| 500 |
+
ATOM 499 HB2 ASP A 29 3.120 19.974 24.776 1.00 0.00 H
|
| 501 |
+
ATOM 500 HB3 ASP A 29 4.147 18.814 24.953 1.00 0.00 H
|
| 502 |
+
ATOM 501 N GLU A 30 1.712 18.725 22.187 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA GLU A 30 0.710 17.765 21.744 1.00 0.00 C
|
| 504 |
+
ATOM 503 C GLU A 30 1.156 17.003 20.504 1.00 0.00 C
|
| 505 |
+
ATOM 504 O GLU A 30 0.559 15.973 20.178 1.00 0.00 O
|
| 506 |
+
ATOM 505 CB GLU A 30 -0.617 18.477 21.463 1.00 0.00 C
|
| 507 |
+
ATOM 506 CG GLU A 30 -1.255 19.116 22.686 1.00 0.00 C
|
| 508 |
+
ATOM 507 CD GLU A 30 -2.535 19.867 22.356 1.00 0.00 C
|
| 509 |
+
ATOM 508 OE1 GLU A 30 -2.520 20.689 21.416 1.00 0.00 O
|
| 510 |
+
ATOM 509 OE2 GLU A 30 -3.556 19.630 23.036 1.00 0.00 O
|
| 511 |
+
ATOM 510 H GLU A 30 1.480 19.549 22.107 1.00 0.00 H
|
| 512 |
+
ATOM 511 HA GLU A 30 0.592 17.122 22.460 1.00 0.00 H
|
| 513 |
+
ATOM 512 HB2 GLU A 30 -0.469 19.163 20.793 1.00 0.00 H
|
| 514 |
+
ATOM 513 HB3 GLU A 30 -1.240 17.839 21.082 1.00 0.00 H
|
| 515 |
+
ATOM 514 HG2 GLU A 30 -1.448 18.428 23.342 1.00 0.00 H
|
| 516 |
+
ATOM 515 HG3 GLU A 30 -0.622 19.727 23.094 1.00 0.00 H
|
| 517 |
+
ATOM 516 N ASP A 31 2.185 17.484 19.808 1.00 0.00 N
|
| 518 |
+
ATOM 517 CA ASP A 31 2.688 16.836 18.608 1.00 0.00 C
|
| 519 |
+
ATOM 518 C ASP A 31 3.903 15.954 18.873 1.00 0.00 C
|
| 520 |
+
ATOM 519 O ASP A 31 4.544 15.506 17.917 1.00 0.00 O
|
| 521 |
+
ATOM 520 CB ASP A 31 3.024 17.881 17.543 1.00 0.00 C
|
| 522 |
+
ATOM 521 CG ASP A 31 1.794 18.586 17.014 1.00 0.00 C
|
| 523 |
+
ATOM 522 OD1 ASP A 31 0.691 18.016 17.122 1.00 0.00 O
|
| 524 |
+
ATOM 523 OD2 ASP A 31 1.930 19.708 16.489 1.00 0.00 O
|
| 525 |
+
ATOM 524 H ASP A 31 2.610 18.200 20.023 1.00 0.00 H
|
| 526 |
+
ATOM 525 HA ASP A 31 1.980 16.255 18.288 1.00 0.00 H
|
| 527 |
+
ATOM 526 HB2 ASP A 31 3.633 18.537 17.918 1.00 0.00 H
|
| 528 |
+
ATOM 527 HB3 ASP A 31 3.488 17.451 16.808 1.00 0.00 H
|
| 529 |
+
ATOM 528 N ASN A 32 4.239 15.702 20.138 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA ASN A 32 5.292 14.742 20.450 1.00 0.00 C
|
| 531 |
+
ATOM 530 C ASN A 32 4.941 13.371 19.879 1.00 0.00 C
|
| 532 |
+
ATOM 531 O ASN A 32 3.776 12.966 19.865 1.00 0.00 O
|
| 533 |
+
ATOM 532 CB ASN A 32 5.495 14.636 21.965 1.00 0.00 C
|
| 534 |
+
ATOM 533 CG ASN A 32 5.945 15.946 22.599 1.00 0.00 C
|
| 535 |
+
ATOM 534 OD1 ASN A 32 6.460 16.839 21.926 1.00 0.00 O
|
| 536 |
+
ATOM 535 ND2 ASN A 32 5.756 16.058 23.906 1.00 0.00 N
|
| 537 |
+
ATOM 536 H ASN A 32 3.873 16.073 20.822 1.00 0.00 H
|
| 538 |
+
ATOM 537 HA ASN A 32 6.117 15.054 20.046 1.00 0.00 H
|
| 539 |
+
ATOM 538 HB2 ASN A 32 4.665 14.351 22.378 1.00 0.00 H
|
| 540 |
+
ATOM 539 HB3 ASN A 32 6.155 13.949 22.151 1.00 0.00 H
|
| 541 |
+
ATOM 540 HD21 ASN A 32 5.996 16.775 24.315 1.00 0.00 H
|
| 542 |
+
ATOM 541 HD22 ASN A 32 5.393 15.414 24.345 1.00 0.00 H
|
| 543 |
+
ATOM 542 N THR A 33 5.955 12.651 19.401 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA THR A 33 5.735 11.340 18.807 1.00 0.00 C
|
| 545 |
+
ATOM 544 C THR A 33 6.801 10.365 19.280 1.00 0.00 C
|
| 546 |
+
ATOM 545 O THR A 33 7.943 10.746 19.547 1.00 0.00 O
|
| 547 |
+
ATOM 546 CB THR A 33 5.752 11.384 17.271 1.00 0.00 C
|
| 548 |
+
ATOM 547 OG1 THR A 33 6.983 11.965 16.819 1.00 0.00 O
|
| 549 |
+
ATOM 548 CG2 THR A 33 4.565 12.181 16.726 1.00 0.00 C
|
| 550 |
+
ATOM 549 H THR A 33 6.776 12.906 19.412 1.00 0.00 H
|
| 551 |
+
ATOM 550 HA THR A 33 4.856 11.047 19.093 1.00 0.00 H
|
| 552 |
+
ATOM 551 HB THR A 33 5.680 10.476 16.939 1.00 0.00 H
|
| 553 |
+
ATOM 552 HG1 THR A 33 7.465 11.369 16.476 1.00 0.00 H
|
| 554 |
+
ATOM 553 HG21 THR A 33 4.600 12.193 15.757 1.00 0.00 H
|
| 555 |
+
ATOM 554 HG22 THR A 33 3.737 11.766 17.014 1.00 0.00 H
|
| 556 |
+
ATOM 555 HG23 THR A 33 4.604 13.090 17.061 1.00 0.00 H
|
| 557 |
+
ATOM 556 N TRP A 34 6.409 9.098 19.381 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA TRP A 34 7.362 8.017 19.585 1.00 0.00 C
|
| 559 |
+
ATOM 558 C TRP A 34 7.962 7.618 18.243 1.00 0.00 C
|
| 560 |
+
ATOM 559 O TRP A 34 7.234 7.351 17.281 1.00 0.00 O
|
| 561 |
+
ATOM 560 CB TRP A 34 6.683 6.816 20.240 1.00 0.00 C
|
| 562 |
+
ATOM 561 CG TRP A 34 6.343 7.020 21.686 1.00 0.00 C
|
| 563 |
+
ATOM 562 CD1 TRP A 34 5.134 7.379 22.202 1.00 0.00 C
|
| 564 |
+
ATOM 563 CD2 TRP A 34 7.228 6.868 22.803 1.00 0.00 C
|
| 565 |
+
ATOM 564 NE1 TRP A 34 5.210 7.464 23.572 1.00 0.00 N
|
| 566 |
+
ATOM 565 CE2 TRP A 34 6.485 7.152 23.966 1.00 0.00 C
|
| 567 |
+
ATOM 566 CE3 TRP A 34 8.578 6.517 22.932 1.00 0.00 C
|
| 568 |
+
ATOM 567 CZ2 TRP A 34 7.042 7.098 25.240 1.00 0.00 C
|
| 569 |
+
ATOM 568 CZ3 TRP A 34 9.131 6.463 24.200 1.00 0.00 C
|
| 570 |
+
ATOM 569 CH2 TRP A 34 8.364 6.753 25.337 1.00 0.00 C
|
| 571 |
+
ATOM 570 H TRP A 34 5.589 8.844 19.333 1.00 0.00 H
|
| 572 |
+
ATOM 571 HA TRP A 34 8.067 8.322 20.177 1.00 0.00 H
|
| 573 |
+
ATOM 572 HB2 TRP A 34 5.870 6.610 19.752 1.00 0.00 H
|
| 574 |
+
ATOM 573 HB3 TRP A 34 7.265 6.044 20.160 1.00 0.00 H
|
| 575 |
+
ATOM 574 HD1 TRP A 34 4.368 7.543 21.700 1.00 0.00 H
|
| 576 |
+
ATOM 575 HE1 TRP A 34 4.563 7.678 24.096 1.00 0.00 H
|
| 577 |
+
ATOM 576 HE3 TRP A 34 9.092 6.324 22.181 1.00 0.00 H
|
| 578 |
+
ATOM 577 HZ2 TRP A 34 6.536 7.289 25.997 1.00 0.00 H
|
| 579 |
+
ATOM 578 HZ3 TRP A 34 10.026 6.231 24.299 1.00 0.00 H
|
| 580 |
+
ATOM 579 HH2 TRP A 34 8.762 6.710 26.176 1.00 0.00 H
|
| 581 |
+
ATOM 580 N GLU A 35 9.288 7.586 18.173 1.00 0.00 N
|
| 582 |
+
ATOM 581 CA GLU A 35 9.957 7.299 16.918 1.00 0.00 C
|
| 583 |
+
ATOM 582 C GLU A 35 10.968 6.178 17.108 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 35 11.692 6.155 18.112 1.00 0.00 O
|
| 585 |
+
ATOM 584 CB GLU A 35 10.669 8.545 16.372 1.00 0.00 C
|
| 586 |
+
ATOM 585 CG GLU A 35 9.764 9.746 16.157 1.00 0.00 C
|
| 587 |
+
ATOM 586 CD GLU A 35 8.800 9.558 15.002 1.00 0.00 C
|
| 588 |
+
ATOM 587 OE1 GLU A 35 9.033 8.665 14.162 1.00 0.00 O
|
| 589 |
+
ATOM 588 OE2 GLU A 35 7.808 10.309 14.933 1.00 0.00 O
|
| 590 |
+
ATOM 589 H GLU A 35 9.814 7.727 18.839 1.00 0.00 H
|
| 591 |
+
ATOM 590 HA GLU A 35 9.283 7.024 16.277 1.00 0.00 H
|
| 592 |
+
ATOM 591 HB2 GLU A 35 11.377 8.794 16.987 1.00 0.00 H
|
| 593 |
+
ATOM 592 HB3 GLU A 35 11.092 8.318 15.529 1.00 0.00 H
|
| 594 |
+
ATOM 593 HG2 GLU A 35 9.260 9.915 16.969 1.00 0.00 H
|
| 595 |
+
ATOM 594 HG3 GLU A 35 10.309 10.531 15.993 1.00 0.00 H
|
| 596 |
+
ATOM 595 N PRO A 36 11.036 5.235 16.171 1.00 0.00 N
|
| 597 |
+
ATOM 596 CA PRO A 36 12.091 4.218 16.230 1.00 0.00 C
|
| 598 |
+
ATOM 597 C PRO A 36 13.458 4.882 16.190 1.00 0.00 C
|
| 599 |
+
ATOM 598 O PRO A 36 13.652 5.892 15.511 1.00 0.00 O
|
| 600 |
+
ATOM 599 CB PRO A 36 11.837 3.363 14.982 1.00 0.00 C
|
| 601 |
+
ATOM 600 CG PRO A 36 10.413 3.642 14.603 1.00 0.00 C
|
| 602 |
+
ATOM 601 CD PRO A 36 10.160 5.064 15.000 1.00 0.00 C
|
| 603 |
+
ATOM 602 HA PRO A 36 12.078 3.689 17.043 1.00 0.00 H
|
| 604 |
+
ATOM 603 HB2 PRO A 36 12.444 3.601 14.264 1.00 0.00 H
|
| 605 |
+
ATOM 604 HB3 PRO A 36 11.973 2.421 15.168 1.00 0.00 H
|
| 606 |
+
ATOM 605 HG2 PRO A 36 10.275 3.516 13.651 1.00 0.00 H
|
| 607 |
+
ATOM 606 HG3 PRO A 36 9.806 3.039 15.060 1.00 0.00 H
|
| 608 |
+
ATOM 607 HD2 PRO A 36 10.386 5.682 14.288 1.00 0.00 H
|
| 609 |
+
ATOM 608 HD3 PRO A 36 9.228 5.216 15.222 1.00 0.00 H
|
| 610 |
+
ATOM 609 N GLU A 37 14.410 4.305 16.933 1.00 0.00 N
|
| 611 |
+
ATOM 610 CA GLU A 37 15.709 4.953 17.106 1.00 0.00 C
|
| 612 |
+
ATOM 611 C GLU A 37 16.424 5.162 15.776 1.00 0.00 C
|
| 613 |
+
ATOM 612 O GLU A 37 17.211 6.105 15.641 1.00 0.00 O
|
| 614 |
+
ATOM 613 CB GLU A 37 16.589 4.142 18.065 1.00 0.00 C
|
| 615 |
+
ATOM 614 CG GLU A 37 17.061 2.807 17.522 1.00 0.00 C
|
| 616 |
+
ATOM 615 CD GLU A 37 18.051 2.106 18.443 1.00 0.00 C
|
| 617 |
+
ATOM 616 OE1 GLU A 37 18.542 2.732 19.410 1.00 0.00 O
|
| 618 |
+
ATOM 617 OE2 GLU A 37 18.338 0.919 18.197 1.00 0.00 O
|
| 619 |
+
ATOM 618 H GLU A 37 14.323 3.551 17.338 1.00 0.00 H
|
| 620 |
+
ATOM 619 HA GLU A 37 15.547 5.829 17.489 1.00 0.00 H
|
| 621 |
+
ATOM 620 HB2 GLU A 37 17.365 4.674 18.299 1.00 0.00 H
|
| 622 |
+
ATOM 621 HB3 GLU A 37 16.094 3.987 18.885 1.00 0.00 H
|
| 623 |
+
ATOM 622 HG2 GLU A 37 16.293 2.231 17.382 1.00 0.00 H
|
| 624 |
+
ATOM 623 HG3 GLU A 37 17.474 2.944 16.655 1.00 0.00 H
|
| 625 |
+
ATOM 624 N GLU A 38 16.155 4.313 14.781 1.00 0.00 N
|
| 626 |
+
ATOM 625 CA GLU A 38 16.810 4.471 13.487 1.00 0.00 C
|
| 627 |
+
ATOM 626 C GLU A 38 16.389 5.753 12.777 1.00 0.00 C
|
| 628 |
+
ATOM 627 O GLU A 38 17.109 6.220 11.887 1.00 0.00 O
|
| 629 |
+
ATOM 628 CB GLU A 38 16.525 3.259 12.598 1.00 0.00 C
|
| 630 |
+
ATOM 629 CG GLU A 38 15.047 2.952 12.401 1.00 0.00 C
|
| 631 |
+
ATOM 630 CD GLU A 38 14.523 1.907 13.372 1.00 0.00 C
|
| 632 |
+
ATOM 631 OE1 GLU A 38 14.946 1.906 14.550 1.00 0.00 O
|
| 633 |
+
ATOM 632 OE2 GLU A 38 13.687 1.080 12.951 1.00 0.00 O
|
| 634 |
+
ATOM 633 H GLU A 38 15.607 3.652 14.835 1.00 0.00 H
|
| 635 |
+
ATOM 634 HA GLU A 38 17.763 4.533 13.654 1.00 0.00 H
|
| 636 |
+
ATOM 635 HB2 GLU A 38 16.931 3.407 11.730 1.00 0.00 H
|
| 637 |
+
ATOM 636 HB3 GLU A 38 16.956 2.481 12.984 1.00 0.00 H
|
| 638 |
+
ATOM 637 HG2 GLU A 38 14.535 3.769 12.506 1.00 0.00 H
|
| 639 |
+
ATOM 638 HG3 GLU A 38 14.904 2.643 11.493 1.00 0.00 H
|
| 640 |
+
ATOM 639 N ASN A 39 15.248 6.333 13.152 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA ASN A 39 14.834 7.611 12.588 1.00 0.00 C
|
| 642 |
+
ATOM 641 C ASN A 39 15.663 8.779 13.107 1.00 0.00 C
|
| 643 |
+
ATOM 642 O ASN A 39 15.679 9.837 12.471 1.00 0.00 O
|
| 644 |
+
ATOM 643 CB ASN A 39 13.359 7.878 12.899 1.00 0.00 C
|
| 645 |
+
ATOM 644 CG ASN A 39 12.418 6.890 12.226 1.00 0.00 C
|
| 646 |
+
ATOM 645 OD1 ASN A 39 12.841 5.881 11.658 1.00 0.00 O
|
| 647 |
+
ATOM 646 ND2 ASN A 39 11.123 7.180 12.299 1.00 0.00 N
|
| 648 |
+
ATOM 647 H ASN A 39 14.704 6.002 13.730 1.00 0.00 H
|
| 649 |
+
ATOM 648 HA ASN A 39 14.973 7.545 11.630 1.00 0.00 H
|
| 650 |
+
ATOM 649 HB2 ASN A 39 13.225 7.841 13.859 1.00 0.00 H
|
| 651 |
+
ATOM 650 HB3 ASN A 39 13.132 8.777 12.615 1.00 0.00 H
|
| 652 |
+
ATOM 651 HD21 ASN A 39 10.544 6.654 11.942 1.00 0.00 H
|
| 653 |
+
ATOM 652 HD22 ASN A 39 10.864 7.893 12.704 1.00 0.00 H
|
| 654 |
+
ATOM 653 N LEU A 40 16.350 8.615 14.235 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA LEU A 40 16.949 9.748 14.932 1.00 0.00 C
|
| 656 |
+
ATOM 655 C LEU A 40 18.341 10.065 14.401 1.00 0.00 C
|
| 657 |
+
ATOM 656 O LEU A 40 19.142 9.167 14.125 1.00 0.00 O
|
| 658 |
+
ATOM 657 CB LEU A 40 17.022 9.475 16.438 1.00 0.00 C
|
| 659 |
+
ATOM 658 CG LEU A 40 15.768 9.709 17.292 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD1 LEU A 40 14.600 8.831 16.855 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD2 LEU A 40 16.069 9.491 18.769 1.00 0.00 C
|
| 662 |
+
ATOM 661 H LEU A 40 16.481 7.854 14.613 1.00 0.00 H
|
| 663 |
+
ATOM 662 HA LEU A 40 16.381 10.518 14.771 1.00 0.00 H
|
| 664 |
+
ATOM 663 HB2 LEU A 40 17.290 8.550 16.557 1.00 0.00 H
|
| 665 |
+
ATOM 664 HB3 LEU A 40 17.733 10.025 16.802 1.00 0.00 H
|
| 666 |
+
ATOM 665 HG LEU A 40 15.504 10.633 17.157 1.00 0.00 H
|
| 667 |
+
ATOM 666 HD11 LEU A 40 13.831 9.010 17.419 1.00 0.00 H
|
| 668 |
+
ATOM 667 HD12 LEU A 40 14.376 9.026 15.932 1.00 0.00 H
|
| 669 |
+
ATOM 668 HD13 LEU A 40 14.849 7.897 16.936 1.00 0.00 H
|
| 670 |
+
ATOM 669 HD21 LEU A 40 15.265 9.644 19.289 1.00 0.00 H
|
| 671 |
+
ATOM 670 HD22 LEU A 40 16.374 8.581 18.906 1.00 0.00 H
|
| 672 |
+
ATOM 671 HD23 LEU A 40 16.760 10.110 19.053 1.00 0.00 H
|
| 673 |
+
ATOM 672 N ASP A 41 18.621 11.359 14.259 1.00 0.00 N
|
| 674 |
+
ATOM 673 CA ASP A 41 19.946 11.888 13.965 1.00 0.00 C
|
| 675 |
+
ATOM 674 C ASP A 41 20.301 12.969 14.974 1.00 0.00 C
|
| 676 |
+
ATOM 675 O ASP A 41 20.819 14.034 14.624 1.00 0.00 O
|
| 677 |
+
ATOM 676 CB ASP A 41 20.027 12.430 12.540 1.00 0.00 C
|
| 678 |
+
ATOM 677 CG ASP A 41 19.994 11.332 11.494 1.00 0.00 C
|
| 679 |
+
ATOM 678 OD1 ASP A 41 20.715 10.325 11.660 1.00 0.00 O
|
| 680 |
+
ATOM 679 OD2 ASP A 41 19.243 11.474 10.506 1.00 0.00 O
|
| 681 |
+
ATOM 680 H ASP A 41 18.023 11.972 14.334 1.00 0.00 H
|
| 682 |
+
ATOM 681 HA ASP A 41 20.588 11.164 14.035 1.00 0.00 H
|
| 683 |
+
ATOM 682 HB2 ASP A 41 19.288 13.040 12.387 1.00 0.00 H
|
| 684 |
+
ATOM 683 HB3 ASP A 41 20.844 12.943 12.439 1.00 0.00 H
|
| 685 |
+
ATOM 684 N CYS A 42 20.007 12.707 16.245 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA CYS A 42 20.227 13.655 17.335 1.00 0.00 C
|
| 687 |
+
ATOM 686 C CYS A 42 21.017 12.966 18.443 1.00 0.00 C
|
| 688 |
+
ATOM 687 O CYS A 42 20.489 12.698 19.529 1.00 0.00 O
|
| 689 |
+
ATOM 688 CB CYS A 42 18.896 14.197 17.858 1.00 0.00 C
|
| 690 |
+
ATOM 689 SG CYS A 42 17.651 12.931 18.219 1.00 0.00 S
|
| 691 |
+
ATOM 690 H CYS A 42 19.668 11.960 16.503 1.00 0.00 H
|
| 692 |
+
ATOM 691 HA CYS A 42 20.737 14.412 17.008 1.00 0.00 H
|
| 693 |
+
ATOM 692 HB2 CYS A 42 19.064 14.708 18.666 1.00 0.00 H
|
| 694 |
+
ATOM 693 HB3 CYS A 42 18.532 14.813 17.203 1.00 0.00 H
|
| 695 |
+
ATOM 694 HG CYS A 42 18.133 12.082 18.917 1.00 0.00 H
|
| 696 |
+
ATOM 695 N PRO A 43 22.299 12.674 18.200 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA PRO A 43 23.069 11.930 19.212 1.00 0.00 C
|
| 698 |
+
ATOM 697 C PRO A 43 23.264 12.702 20.503 1.00 0.00 C
|
| 699 |
+
ATOM 698 O PRO A 43 23.211 12.107 21.585 1.00 0.00 O
|
| 700 |
+
ATOM 699 CB PRO A 43 24.402 11.656 18.501 1.00 0.00 C
|
| 701 |
+
ATOM 700 CG PRO A 43 24.532 12.772 17.514 1.00 0.00 C
|
| 702 |
+
ATOM 701 CD PRO A 43 23.131 13.074 17.050 1.00 0.00 C
|
| 703 |
+
ATOM 702 HA PRO A 43 22.612 11.124 19.500 1.00 0.00 H
|
| 704 |
+
ATOM 703 HB2 PRO A 43 25.142 11.650 19.128 1.00 0.00 H
|
| 705 |
+
ATOM 704 HB3 PRO A 43 24.397 10.792 18.060 1.00 0.00 H
|
| 706 |
+
ATOM 705 HG2 PRO A 43 24.939 13.552 17.922 1.00 0.00 H
|
| 707 |
+
ATOM 706 HG3 PRO A 43 25.097 12.514 16.769 1.00 0.00 H
|
| 708 |
+
ATOM 707 HD2 PRO A 43 23.019 14.014 16.837 1.00 0.00 H
|
| 709 |
+
ATOM 708 HD3 PRO A 43 22.903 12.573 16.251 1.00 0.00 H
|
| 710 |
+
ATOM 709 N ASP A 44 23.479 14.017 20.420 1.00 0.00 N
|
| 711 |
+
ATOM 710 CA ASP A 44 23.663 14.816 21.627 1.00 0.00 C
|
| 712 |
+
ATOM 711 C ASP A 44 22.407 14.842 22.487 1.00 0.00 C
|
| 713 |
+
ATOM 712 O ASP A 44 22.499 14.941 23.716 1.00 0.00 O
|
| 714 |
+
ATOM 713 CB ASP A 44 24.075 16.240 21.257 1.00 0.00 C
|
| 715 |
+
ATOM 714 CG ASP A 44 25.375 16.285 20.484 1.00 0.00 C
|
| 716 |
+
ATOM 715 OD1 ASP A 44 25.880 15.207 20.103 1.00 0.00 O
|
| 717 |
+
ATOM 716 OD2 ASP A 44 25.894 17.399 20.261 1.00 0.00 O
|
| 718 |
+
ATOM 717 H ASP A 44 23.521 14.458 19.683 1.00 0.00 H
|
| 719 |
+
ATOM 718 HA ASP A 44 24.368 14.401 22.149 1.00 0.00 H
|
| 720 |
+
ATOM 719 HB2 ASP A 44 23.373 16.649 20.727 1.00 0.00 H
|
| 721 |
+
ATOM 720 HB3 ASP A 44 24.165 16.768 22.066 1.00 0.00 H
|
| 722 |
+
ATOM 721 N LEU A 45 21.228 14.760 21.868 1.00 0.00 N
|
| 723 |
+
ATOM 722 CA LEU A 45 19.990 14.781 22.638 1.00 0.00 C
|
| 724 |
+
ATOM 723 C LEU A 45 19.690 13.432 23.280 1.00 0.00 C
|
| 725 |
+
ATOM 724 O LEU A 45 19.112 13.388 24.372 1.00 0.00 O
|
| 726 |
+
ATOM 725 CB LEU A 45 18.823 15.222 21.751 1.00 0.00 C
|
| 727 |
+
ATOM 726 CG LEU A 45 18.863 16.674 21.271 1.00 0.00 C
|
| 728 |
+
ATOM 727 CD1 LEU A 45 17.572 17.039 20.556 1.00 0.00 C
|
| 729 |
+
ATOM 728 CD2 LEU A 45 19.119 17.625 22.432 1.00 0.00 C
|
| 730 |
+
ATOM 729 H LEU A 45 21.126 14.693 21.017 1.00 0.00 H
|
| 731 |
+
ATOM 730 HA LEU A 45 20.105 15.422 23.357 1.00 0.00 H
|
| 732 |
+
ATOM 731 HB2 LEU A 45 18.793 14.643 20.973 1.00 0.00 H
|
| 733 |
+
ATOM 732 HB3 LEU A 45 17.997 15.083 22.240 1.00 0.00 H
|
| 734 |
+
ATOM 733 HG LEU A 45 19.597 16.762 20.642 1.00 0.00 H
|
| 735 |
+
ATOM 734 HD11 LEU A 45 17.616 17.962 20.259 1.00 0.00 H
|
| 736 |
+
ATOM 735 HD12 LEU A 45 17.452 16.458 19.788 1.00 0.00 H
|
| 737 |
+
ATOM 736 HD13 LEU A 45 16.824 16.930 21.163 1.00 0.00 H
|
| 738 |
+
ATOM 737 HD21 LEU A 45 19.140 18.538 22.104 1.00 0.00 H
|
| 739 |
+
ATOM 738 HD22 LEU A 45 18.410 17.534 23.088 1.00 0.00 H
|
| 740 |
+
ATOM 739 HD23 LEU A 45 19.970 17.410 22.845 1.00 0.00 H
|
| 741 |
+
ATOM 740 N ILE A 46 20.062 12.329 22.626 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA ILE A 46 19.953 11.025 23.274 1.00 0.00 C
|
| 743 |
+
ATOM 742 C ILE A 46 20.915 10.941 24.452 1.00 0.00 C
|
| 744 |
+
ATOM 743 O ILE A 46 20.586 10.379 25.504 1.00 0.00 O
|
| 745 |
+
ATOM 744 CB ILE A 46 20.205 9.891 22.264 1.00 0.00 C
|
| 746 |
+
ATOM 745 CG1 ILE A 46 19.129 9.874 21.180 1.00 0.00 C
|
| 747 |
+
ATOM 746 CG2 ILE A 46 20.256 8.546 22.976 1.00 0.00 C
|
| 748 |
+
ATOM 747 CD1 ILE A 46 19.271 8.716 20.218 1.00 0.00 C
|
| 749 |
+
ATOM 748 H ILE A 46 20.373 12.315 21.824 1.00 0.00 H
|
| 750 |
+
ATOM 749 HA ILE A 46 19.050 10.920 23.613 1.00 0.00 H
|
| 751 |
+
ATOM 750 HB ILE A 46 21.062 10.053 21.839 1.00 0.00 H
|
| 752 |
+
ATOM 751 HG12 ILE A 46 18.256 9.833 21.600 1.00 0.00 H
|
| 753 |
+
ATOM 752 HG13 ILE A 46 19.166 10.706 20.683 1.00 0.00 H
|
| 754 |
+
ATOM 753 HG21 ILE A 46 20.415 7.842 22.328 1.00 0.00 H
|
| 755 |
+
ATOM 754 HG22 ILE A 46 20.974 8.552 23.629 1.00 0.00 H
|
| 756 |
+
ATOM 755 HG23 ILE A 46 19.412 8.386 23.426 1.00 0.00 H
|
| 757 |
+
ATOM 756 HD11 ILE A 46 18.564 8.757 19.555 1.00 0.00 H
|
| 758 |
+
ATOM 757 HD12 ILE A 46 20.132 8.767 19.775 1.00 0.00 H
|
| 759 |
+
ATOM 758 HD13 ILE A 46 19.208 7.880 20.706 1.00 0.00 H
|
| 760 |
+
ATOM 759 N ALA A 47 22.117 11.499 24.296 1.00 0.00 N
|
| 761 |
+
ATOM 760 CA ALA A 47 23.082 11.488 25.390 1.00 0.00 C
|
| 762 |
+
ATOM 761 C ALA A 47 22.572 12.289 26.580 1.00 0.00 C
|
| 763 |
+
ATOM 762 O ALA A 47 22.811 11.918 27.735 1.00 0.00 O
|
| 764 |
+
ATOM 763 CB ALA A 47 24.427 12.031 24.909 1.00 0.00 C
|
| 765 |
+
ATOM 764 H ALA A 47 22.388 11.883 23.576 1.00 0.00 H
|
| 766 |
+
ATOM 765 HA ALA A 47 23.202 10.571 25.682 1.00 0.00 H
|
| 767 |
+
ATOM 766 HB1 ALA A 47 25.062 12.020 25.642 1.00 0.00 H
|
| 768 |
+
ATOM 767 HB2 ALA A 47 24.760 11.477 24.186 1.00 0.00 H
|
| 769 |
+
ATOM 768 HB3 ALA A 47 24.314 12.941 24.593 1.00 0.00 H
|
| 770 |
+
ATOM 769 N GLU A 48 21.860 13.389 26.320 1.00 0.00 N
|
| 771 |
+
ATOM 770 CA GLU A 48 21.280 14.163 27.414 1.00 0.00 C
|
| 772 |
+
ATOM 771 C GLU A 48 20.233 13.357 28.172 1.00 0.00 C
|
| 773 |
+
ATOM 772 O GLU A 48 20.168 13.420 29.405 1.00 0.00 O
|
| 774 |
+
ATOM 773 CB GLU A 48 20.665 15.458 26.884 1.00 0.00 C
|
| 775 |
+
ATOM 774 CG GLU A 48 19.982 16.286 27.967 1.00 0.00 C
|
| 776 |
+
ATOM 775 CD GLU A 48 19.119 17.401 27.411 1.00 0.00 C
|
| 777 |
+
ATOM 776 OE1 GLU A 48 18.889 17.435 26.183 1.00 0.00 O
|
| 778 |
+
ATOM 777 OE2 GLU A 48 18.667 18.248 28.212 1.00 0.00 O
|
| 779 |
+
ATOM 778 H GLU A 48 21.705 13.697 25.532 1.00 0.00 H
|
| 780 |
+
ATOM 779 HA GLU A 48 21.995 14.382 28.032 1.00 0.00 H
|
| 781 |
+
ATOM 780 HB2 GLU A 48 21.359 15.992 26.467 1.00 0.00 H
|
| 782 |
+
ATOM 781 HB3 GLU A 48 20.019 15.243 26.193 1.00 0.00 H
|
| 783 |
+
ATOM 782 HG2 GLU A 48 19.433 15.703 28.514 1.00 0.00 H
|
| 784 |
+
ATOM 783 HG3 GLU A 48 20.658 16.668 28.549 1.00 0.00 H
|
| 785 |
+
ATOM 784 N PHE A 49 19.404 12.592 27.454 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA PHE A 49 18.313 11.874 28.109 1.00 0.00 C
|
| 787 |
+
ATOM 786 C PHE A 49 18.838 10.770 29.018 1.00 0.00 C
|
| 788 |
+
ATOM 787 O PHE A 49 18.355 10.598 30.144 1.00 0.00 O
|
| 789 |
+
ATOM 788 CB PHE A 49 17.353 11.287 27.075 1.00 0.00 C
|
| 790 |
+
ATOM 789 CG PHE A 49 16.429 10.250 27.647 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 PHE A 49 15.306 10.628 28.364 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 PHE A 49 16.701 8.899 27.496 1.00 0.00 C
|
| 793 |
+
ATOM 792 CE1 PHE A 49 14.462 9.681 28.908 1.00 0.00 C
|
| 794 |
+
ATOM 793 CE2 PHE A 49 15.863 7.946 28.042 1.00 0.00 C
|
| 795 |
+
ATOM 794 CZ PHE A 49 14.739 8.338 28.746 1.00 0.00 C
|
| 796 |
+
ATOM 795 H PHE A 49 19.456 12.478 26.603 1.00 0.00 H
|
| 797 |
+
ATOM 796 HA PHE A 49 17.833 12.514 28.657 1.00 0.00 H
|
| 798 |
+
ATOM 797 HB2 PHE A 49 16.826 12.004 26.688 1.00 0.00 H
|
| 799 |
+
ATOM 798 HB3 PHE A 49 17.867 10.891 26.353 1.00 0.00 H
|
| 800 |
+
ATOM 799 HD1 PHE A 49 15.118 11.531 28.480 1.00 0.00 H
|
| 801 |
+
ATOM 800 HD2 PHE A 49 17.455 8.632 27.022 1.00 0.00 H
|
| 802 |
+
ATOM 801 HE1 PHE A 49 13.708 9.947 29.383 1.00 0.00 H
|
| 803 |
+
ATOM 802 HE2 PHE A 49 16.054 7.042 27.936 1.00 0.00 H
|
| 804 |
+
ATOM 803 HZ PHE A 49 14.171 7.698 29.110 1.00 0.00 H
|
| 805 |
+
ATOM 804 N LEU A 50 19.808 9.990 28.534 1.00 0.00 N
|
| 806 |
+
ATOM 805 CA LEU A 50 20.328 8.888 29.336 1.00 0.00 C
|
| 807 |
+
ATOM 806 C LEU A 50 21.034 9.390 30.587 1.00 0.00 C
|
| 808 |
+
ATOM 807 O LEU A 50 20.970 8.739 31.636 1.00 0.00 O
|
| 809 |
+
ATOM 808 CB LEU A 50 21.270 8.027 28.496 1.00 0.00 C
|
| 810 |
+
ATOM 809 CG LEU A 50 20.623 7.307 27.311 1.00 0.00 C
|
| 811 |
+
ATOM 810 CD1 LEU A 50 21.672 6.566 26.495 1.00 0.00 C
|
| 812 |
+
ATOM 811 CD2 LEU A 50 19.535 6.357 27.795 1.00 0.00 C
|
| 813 |
+
ATOM 812 H LEU A 50 20.170 10.081 27.759 1.00 0.00 H
|
| 814 |
+
ATOM 813 HA LEU A 50 19.577 8.346 29.624 1.00 0.00 H
|
| 815 |
+
ATOM 814 HB2 LEU A 50 21.985 8.590 28.161 1.00 0.00 H
|
| 816 |
+
ATOM 815 HB3 LEU A 50 21.678 7.363 29.074 1.00 0.00 H
|
| 817 |
+
ATOM 816 HG LEU A 50 20.211 7.970 26.735 1.00 0.00 H
|
| 818 |
+
ATOM 817 HD11 LEU A 50 21.244 6.116 25.750 1.00 0.00 H
|
| 819 |
+
ATOM 818 HD12 LEU A 50 22.326 7.198 26.159 1.00 0.00 H
|
| 820 |
+
ATOM 819 HD13 LEU A 50 22.115 5.910 27.056 1.00 0.00 H
|
| 821 |
+
ATOM 820 HD21 LEU A 50 19.135 5.909 27.034 1.00 0.00 H
|
| 822 |
+
ATOM 821 HD22 LEU A 50 19.923 5.697 28.391 1.00 0.00 H
|
| 823 |
+
ATOM 822 HD23 LEU A 50 18.854 6.859 28.269 1.00 0.00 H
|
| 824 |
+
ATOM 823 N GLN A 51 21.702 10.543 30.500 1.00 0.00 N
|
| 825 |
+
ATOM 824 CA GLN A 51 22.354 11.109 31.675 1.00 0.00 C
|
| 826 |
+
ATOM 825 C GLN A 51 21.339 11.646 32.675 1.00 0.00 C
|
| 827 |
+
ATOM 826 O GLN A 51 21.590 11.619 33.885 1.00 0.00 O
|
| 828 |
+
ATOM 827 CB GLN A 51 23.331 12.204 31.249 1.00 0.00 C
|
| 829 |
+
ATOM 828 CG GLN A 51 24.468 11.687 30.380 1.00 0.00 C
|
| 830 |
+
ATOM 829 CD GLN A 51 25.191 12.790 29.631 1.00 0.00 C
|
| 831 |
+
ATOM 830 OE1 GLN A 51 25.046 13.970 29.948 1.00 0.00 O
|
| 832 |
+
ATOM 831 NE2 GLN A 51 25.972 12.409 28.626 1.00 0.00 N
|
| 833 |
+
ATOM 832 H GLN A 51 21.787 11.005 29.779 1.00 0.00 H
|
| 834 |
+
ATOM 833 HA GLN A 51 22.847 10.402 32.119 1.00 0.00 H
|
| 835 |
+
ATOM 834 HB2 GLN A 51 22.847 12.890 30.764 1.00 0.00 H
|
| 836 |
+
ATOM 835 HB3 GLN A 51 23.702 12.624 32.041 1.00 0.00 H
|
| 837 |
+
ATOM 836 HG2 GLN A 51 25.104 11.211 30.937 1.00 0.00 H
|
| 838 |
+
ATOM 837 HG3 GLN A 51 24.115 11.047 29.742 1.00 0.00 H
|
| 839 |
+
ATOM 838 HE21 GLN A 51 26.049 11.574 28.434 1.00 0.00 H
|
| 840 |
+
ATOM 839 HE22 GLN A 51 26.401 12.997 28.168 1.00 0.00 H
|
| 841 |
+
ATOM 840 N SER A 52 20.191 12.134 32.197 1.00 0.00 N
|
| 842 |
+
ATOM 841 CA SER A 52 19.126 12.541 33.105 1.00 0.00 C
|
| 843 |
+
ATOM 842 C SER A 52 18.481 11.348 33.795 1.00 0.00 C
|
| 844 |
+
ATOM 843 O SER A 52 17.844 11.518 34.840 1.00 0.00 O
|
| 845 |
+
ATOM 844 CB SER A 52 18.061 13.340 32.352 1.00 0.00 C
|
| 846 |
+
ATOM 845 OG SER A 52 17.235 12.485 31.579 1.00 0.00 O
|
| 847 |
+
ATOM 846 H SER A 52 20.014 12.235 31.361 1.00 0.00 H
|
| 848 |
+
ATOM 847 HA SER A 52 19.528 13.100 33.788 1.00 0.00 H
|
| 849 |
+
ATOM 848 HB2 SER A 52 17.517 13.836 32.984 1.00 0.00 H
|
| 850 |
+
ATOM 849 HB3 SER A 52 18.489 13.991 31.774 1.00 0.00 H
|
| 851 |
+
ATOM 850 HG SER A 52 17.680 12.166 30.942 1.00 0.00 H
|
| 852 |
+
ATOM 851 N GLN A 53 18.630 10.149 33.231 1.00 0.00 N
|
| 853 |
+
ATOM 852 CA GLN A 53 18.077 8.944 33.832 1.00 0.00 C
|
| 854 |
+
ATOM 853 C GLN A 53 18.917 8.434 34.995 1.00 0.00 C
|
| 855 |
+
ATOM 854 O GLN A 53 18.402 7.689 35.836 1.00 0.00 O
|
| 856 |
+
ATOM 855 CB GLN A 53 17.941 7.854 32.764 1.00 0.00 C
|
| 857 |
+
ATOM 856 CG GLN A 53 17.052 6.685 33.151 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD GLN A 53 17.020 5.606 32.084 1.00 0.00 C
|
| 859 |
+
ATOM 858 OE1 GLN A 53 17.776 5.656 31.113 1.00 0.00 O
|
| 860 |
+
ATOM 859 NE2 GLN A 53 16.143 4.623 32.261 1.00 0.00 N
|
| 861 |
+
ATOM 860 H GLN A 53 19.052 10.015 32.494 1.00 0.00 H
|
| 862 |
+
ATOM 861 HA GLN A 53 17.204 9.170 34.190 1.00 0.00 H
|
| 863 |
+
ATOM 862 HB2 GLN A 53 17.590 8.256 31.954 1.00 0.00 H
|
| 864 |
+
ATOM 863 HB3 GLN A 53 18.825 7.515 32.553 1.00 0.00 H
|
| 865 |
+
ATOM 864 HG2 GLN A 53 17.369 6.303 33.985 1.00 0.00 H
|
| 866 |
+
ATOM 865 HG3 GLN A 53 16.151 7.006 33.310 1.00 0.00 H
|
| 867 |
+
ATOM 866 HE21 GLN A 53 15.631 4.622 32.952 1.00 0.00 H
|
| 868 |
+
ATOM 867 HE22 GLN A 53 16.087 3.988 31.684 1.00 0.00 H
|
| 869 |
+
ATOM 868 N LYS A 54 20.189 8.820 35.065 1.00 0.00 N
|
| 870 |
+
ATOM 869 CA LYS A 54 21.080 8.372 36.131 1.00 0.00 C
|
| 871 |
+
ATOM 870 C LYS A 54 20.918 9.217 37.391 1.00 0.00 C
|
| 872 |
+
ATOM 871 O LYS A 54 19.842 9.262 37.990 1.00 0.00 O
|
| 873 |
+
ATOM 872 CB LYS A 54 22.536 8.412 35.659 1.00 0.00 C
|
| 874 |
+
ATOM 873 H LYS A 54 20.559 9.348 34.496 1.00 0.00 H
|
| 875 |
+
ATOM 874 HA LYS A 54 20.839 7.458 36.350 1.00 0.00 H
|
| 876 |
+
ATOM 875 CG LYS A 54 23.329 7.229 35.135 1.00 0.00 C
|
| 877 |
+
ATOM 876 CD LYS A 54 24.694 7.948 35.127 1.00 0.00 C
|
| 878 |
+
ATOM 877 CE LYS A 54 25.646 6.890 34.640 1.00 0.00 C
|
| 879 |
+
ATOM 878 NZ LYS A 54 26.307 6.197 35.775 1.00 0.00 N
|
| 880 |
+
ATOM 879 OXT LYS A 54 22.163 9.546 37.249 1.00 0.00 O
|
| 881 |
+
TER 880 LYS A 54
|
| 882 |
+
END
|
6d07/6d07_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,216 @@
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|
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|
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|
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|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6d07_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 11.352 -0.783 -0.150 1.00 0.00 N1+
|
| 3 |
+
HETATM 2 C1 UNL 1 11.104 -2.032 0.498 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 9.722 -2.453 0.658 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 9.554 -3.581 1.261 1.00 0.00 O
|
| 6 |
+
HETATM 5 C3 UNL 1 11.955 -2.334 1.690 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 13.406 -2.471 1.499 1.00 0.00 C
|
| 8 |
+
HETATM 7 C5 UNL 1 14.178 -1.319 0.964 1.00 0.00 C
|
| 9 |
+
HETATM 8 C6 UNL 1 15.675 -1.690 0.885 1.00 0.00 C
|
| 10 |
+
HETATM 9 N2 UNL 1 16.367 -0.543 0.354 1.00 0.00 N1+
|
| 11 |
+
HETATM 10 N3 UNL 1 8.561 -1.808 0.249 1.00 0.00 N
|
| 12 |
+
HETATM 11 C7 UNL 1 7.223 -2.361 0.465 1.00 0.00 C
|
| 13 |
+
HETATM 12 C8 UNL 1 6.517 -2.462 -0.827 1.00 0.00 C
|
| 14 |
+
HETATM 13 O2 UNL 1 7.088 -2.096 -1.900 1.00 0.00 O
|
| 15 |
+
HETATM 14 C9 UNL 1 6.463 -1.863 1.615 1.00 0.00 C
|
| 16 |
+
HETATM 15 C10 UNL 1 6.127 -0.445 1.761 1.00 0.00 C
|
| 17 |
+
HETATM 16 C11 UNL 1 7.200 0.528 1.914 1.00 0.00 C
|
| 18 |
+
HETATM 17 O3 UNL 1 8.381 0.169 2.112 1.00 0.00 O
|
| 19 |
+
HETATM 18 N4 UNL 1 6.973 1.945 1.850 1.00 0.00 N
|
| 20 |
+
HETATM 19 N5 UNL 1 5.174 -2.970 -0.977 1.00 0.00 N
|
| 21 |
+
HETATM 20 C12 UNL 1 4.611 -3.027 -2.319 1.00 0.00 C
|
| 22 |
+
HETATM 21 C13 UNL 1 3.328 -2.335 -2.397 1.00 0.00 C
|
| 23 |
+
HETATM 22 O4 UNL 1 2.796 -2.047 -3.539 1.00 0.00 O
|
| 24 |
+
HETATM 23 C14 UNL 1 4.493 -4.496 -2.738 1.00 0.00 C
|
| 25 |
+
HETATM 24 O5 UNL 1 5.804 -4.986 -2.690 1.00 0.00 O
|
| 26 |
+
HETATM 25 C15 UNL 1 4.064 -4.600 -4.184 1.00 0.00 C
|
| 27 |
+
HETATM 26 N6 UNL 1 2.551 -1.918 -1.277 1.00 0.00 N
|
| 28 |
+
HETATM 27 C16 UNL 1 1.296 -1.221 -1.469 1.00 0.00 C
|
| 29 |
+
HETATM 28 C17 UNL 1 0.778 -0.503 -0.303 1.00 0.00 C
|
| 30 |
+
HETATM 29 O6 UNL 1 1.311 -0.693 0.816 1.00 0.00 O
|
| 31 |
+
HETATM 30 C18 UNL 1 0.230 -2.262 -1.925 1.00 0.00 C
|
| 32 |
+
HETATM 31 N7 UNL 1 -0.336 0.401 -0.479 1.00 0.00 N
|
| 33 |
+
HETATM 32 C19 UNL 1 -0.854 1.056 0.684 1.00 0.00 C
|
| 34 |
+
HETATM 33 C20 UNL 1 -2.293 1.343 0.597 1.00 0.00 C
|
| 35 |
+
HETATM 34 O7 UNL 1 -2.856 1.811 1.623 1.00 0.00 O
|
| 36 |
+
HETATM 35 C21 UNL 1 -0.152 2.408 0.908 1.00 0.00 C
|
| 37 |
+
HETATM 36 C22 UNL 1 -0.403 3.258 -0.295 1.00 0.00 C
|
| 38 |
+
HETATM 37 C23 UNL 1 0.273 4.612 -0.169 1.00 0.00 C
|
| 39 |
+
HETATM 38 N8 UNL 1 -0.178 5.344 0.970 1.00 0.00 N
|
| 40 |
+
HETATM 39 C24 UNL 1 -1.503 5.882 1.087 1.00 0.00 C
|
| 41 |
+
HETATM 40 N9 UNL 1 -2.016 6.359 -0.010 1.00 0.00 N
|
| 42 |
+
HETATM 41 N10 UNL 1 -2.202 5.904 2.312 1.00 0.00 N
|
| 43 |
+
HETATM 42 N11 UNL 1 -3.078 1.134 -0.546 1.00 0.00 N
|
| 44 |
+
HETATM 43 C25 UNL 1 -4.529 1.417 -0.635 1.00 0.00 C
|
| 45 |
+
HETATM 44 C26 UNL 1 -4.535 2.683 -1.520 1.00 0.00 C
|
| 46 |
+
HETATM 45 C27 UNL 1 -5.872 3.252 -1.780 1.00 0.00 C
|
| 47 |
+
HETATM 46 C28 UNL 1 -6.612 3.706 -0.537 1.00 0.00 C
|
| 48 |
+
HETATM 47 C29 UNL 1 -7.949 4.281 -0.957 1.00 0.00 C
|
| 49 |
+
HETATM 48 N12 UNL 1 -8.734 4.760 0.157 1.00 0.00 N1+
|
| 50 |
+
HETATM 49 C30 UNL 1 -5.157 0.365 -1.504 1.00 0.00 C
|
| 51 |
+
HETATM 50 O8 UNL 1 -4.391 -0.387 -2.162 1.00 0.00 O
|
| 52 |
+
HETATM 51 C31 UNL 1 -7.961 5.576 1.078 1.00 0.00 C
|
| 53 |
+
HETATM 52 C32 UNL 1 -9.352 3.724 0.933 1.00 0.00 C
|
| 54 |
+
HETATM 53 C33 UNL 1 -9.822 5.563 -0.414 1.00 0.00 C
|
| 55 |
+
HETATM 54 N13 UNL 1 -6.545 0.220 -1.581 1.00 0.00 N
|
| 56 |
+
HETATM 55 C34 UNL 1 -7.312 -0.703 -2.374 1.00 0.00 C
|
| 57 |
+
HETATM 56 C35 UNL 1 -7.618 -1.932 -1.616 1.00 0.00 C
|
| 58 |
+
HETATM 57 O9 UNL 1 -8.185 -2.889 -2.176 1.00 0.00 O
|
| 59 |
+
HETATM 58 C36 UNL 1 -6.794 -0.999 -3.748 1.00 0.00 C
|
| 60 |
+
HETATM 59 O10 UNL 1 -5.568 -1.606 -3.833 1.00 0.00 O
|
| 61 |
+
HETATM 60 N14 UNL 1 -7.268 -2.030 -0.257 1.00 0.00 N
|
| 62 |
+
HETATM 61 C37 UNL 1 -7.528 -3.212 0.512 1.00 0.00 C
|
| 63 |
+
HETATM 62 C38 UNL 1 -8.757 -3.041 1.343 1.00 0.00 C
|
| 64 |
+
HETATM 63 O11 UNL 1 -9.144 -3.933 2.135 1.00 0.00 O
|
| 65 |
+
HETATM 64 C39 UNL 1 -6.316 -3.576 1.304 1.00 0.00 C
|
| 66 |
+
HETATM 65 O12 UNL 1 -6.533 -4.733 2.060 1.00 0.00 O
|
| 67 |
+
HETATM 66 C40 UNL 1 -5.887 -2.446 2.228 1.00 0.00 C
|
| 68 |
+
HETATM 67 N15 UNL 1 -9.488 -1.840 1.216 1.00 0.00 N
|
| 69 |
+
HETATM 68 C41 UNL 1 -10.704 -1.584 1.973 1.00 0.00 C
|
| 70 |
+
HETATM 69 C42 UNL 1 -11.728 -2.624 1.647 1.00 0.00 C
|
| 71 |
+
HETATM 70 O13 UNL 1 -11.398 -3.523 0.826 1.00 0.00 O
|
| 72 |
+
HETATM 71 O14 UNL 1 -12.999 -2.616 2.219 1.00 0.00 O
|
| 73 |
+
HETATM 72 H1 UNL 1 10.419 -0.318 -0.395 1.00 0.00 H
|
| 74 |
+
HETATM 73 H2 UNL 1 11.809 -0.055 0.454 1.00 0.00 H
|
| 75 |
+
HETATM 74 H3 UNL 1 11.801 -0.866 -1.109 1.00 0.00 H
|
| 76 |
+
HETATM 75 H4 UNL 1 11.517 -2.804 -0.289 1.00 0.00 H
|
| 77 |
+
HETATM 76 H5 UNL 1 11.584 -3.308 2.159 1.00 0.00 H
|
| 78 |
+
HETATM 77 H6 UNL 1 11.795 -1.596 2.521 1.00 0.00 H
|
| 79 |
+
HETATM 78 H7 UNL 1 13.916 -2.731 2.494 1.00 0.00 H
|
| 80 |
+
HETATM 79 H8 UNL 1 13.653 -3.413 0.885 1.00 0.00 H
|
| 81 |
+
HETATM 80 H9 UNL 1 13.828 -1.038 -0.035 1.00 0.00 H
|
| 82 |
+
HETATM 81 H10 UNL 1 14.120 -0.439 1.626 1.00 0.00 H
|
| 83 |
+
HETATM 82 H11 UNL 1 16.032 -1.951 1.890 1.00 0.00 H
|
| 84 |
+
HETATM 83 H12 UNL 1 15.814 -2.550 0.200 1.00 0.00 H
|
| 85 |
+
HETATM 84 H13 UNL 1 15.778 -0.168 -0.425 1.00 0.00 H
|
| 86 |
+
HETATM 85 H14 UNL 1 16.436 0.229 1.049 1.00 0.00 H
|
| 87 |
+
HETATM 86 H15 UNL 1 17.318 -0.804 -0.024 1.00 0.00 H
|
| 88 |
+
HETATM 87 H16 UNL 1 8.622 -0.907 -0.259 1.00 0.00 H
|
| 89 |
+
HETATM 88 H17 UNL 1 7.409 -3.485 0.741 1.00 0.00 H
|
| 90 |
+
HETATM 89 H18 UNL 1 5.482 -2.436 1.732 1.00 0.00 H
|
| 91 |
+
HETATM 90 H19 UNL 1 6.992 -2.168 2.589 1.00 0.00 H
|
| 92 |
+
HETATM 91 H20 UNL 1 5.506 -0.363 2.717 1.00 0.00 H
|
| 93 |
+
HETATM 92 H21 UNL 1 5.422 -0.057 0.978 1.00 0.00 H
|
| 94 |
+
HETATM 93 H22 UNL 1 7.528 2.535 2.502 1.00 0.00 H
|
| 95 |
+
HETATM 94 H23 UNL 1 6.299 2.398 1.204 1.00 0.00 H
|
| 96 |
+
HETATM 95 H24 UNL 1 4.647 -3.275 -0.154 1.00 0.00 H
|
| 97 |
+
HETATM 96 H25 UNL 1 5.309 -2.577 -3.053 1.00 0.00 H
|
| 98 |
+
HETATM 97 H26 UNL 1 3.792 -5.044 -2.111 1.00 0.00 H
|
| 99 |
+
HETATM 98 H27 UNL 1 5.926 -5.721 -2.058 1.00 0.00 H
|
| 100 |
+
HETATM 99 H28 UNL 1 4.363 -3.719 -4.790 1.00 0.00 H
|
| 101 |
+
HETATM 100 H29 UNL 1 2.969 -4.790 -4.283 1.00 0.00 H
|
| 102 |
+
HETATM 101 H30 UNL 1 4.562 -5.486 -4.680 1.00 0.00 H
|
| 103 |
+
HETATM 102 H31 UNL 1 2.928 -2.139 -0.331 1.00 0.00 H
|
| 104 |
+
HETATM 103 H32 UNL 1 1.374 -0.573 -2.341 1.00 0.00 H
|
| 105 |
+
HETATM 104 H33 UNL 1 0.514 -2.578 -2.927 1.00 0.00 H
|
| 106 |
+
HETATM 105 H34 UNL 1 -0.723 -1.704 -1.933 1.00 0.00 H
|
| 107 |
+
HETATM 106 H35 UNL 1 0.221 -3.113 -1.250 1.00 0.00 H
|
| 108 |
+
HETATM 107 H36 UNL 1 -0.674 0.506 -1.447 1.00 0.00 H
|
| 109 |
+
HETATM 108 H37 UNL 1 -0.633 0.464 1.595 1.00 0.00 H
|
| 110 |
+
HETATM 109 H38 UNL 1 -0.470 2.852 1.850 1.00 0.00 H
|
| 111 |
+
HETATM 110 H39 UNL 1 0.937 2.181 0.952 1.00 0.00 H
|
| 112 |
+
HETATM 111 H40 UNL 1 -1.476 3.466 -0.472 1.00 0.00 H
|
| 113 |
+
HETATM 112 H41 UNL 1 -0.030 2.784 -1.218 1.00 0.00 H
|
| 114 |
+
HETATM 113 H42 UNL 1 1.378 4.482 -0.098 1.00 0.00 H
|
| 115 |
+
HETATM 114 H43 UNL 1 0.126 5.213 -1.096 1.00 0.00 H
|
| 116 |
+
HETATM 115 H44 UNL 1 0.480 5.509 1.785 1.00 0.00 H
|
| 117 |
+
HETATM 116 H45 UNL 1 -1.530 6.367 -0.923 1.00 0.00 H
|
| 118 |
+
HETATM 117 H46 UNL 1 -1.895 5.318 3.102 1.00 0.00 H
|
| 119 |
+
HETATM 118 H47 UNL 1 -3.029 6.514 2.422 1.00 0.00 H
|
| 120 |
+
HETATM 119 H48 UNL 1 -2.658 0.760 -1.402 1.00 0.00 H
|
| 121 |
+
HETATM 120 H49 UNL 1 -5.028 1.559 0.285 1.00 0.00 H
|
| 122 |
+
HETATM 121 H50 UNL 1 -3.825 3.438 -1.106 1.00 0.00 H
|
| 123 |
+
HETATM 122 H51 UNL 1 -4.094 2.414 -2.526 1.00 0.00 H
|
| 124 |
+
HETATM 123 H52 UNL 1 -5.702 4.175 -2.412 1.00 0.00 H
|
| 125 |
+
HETATM 124 H53 UNL 1 -6.459 2.587 -2.431 1.00 0.00 H
|
| 126 |
+
HETATM 125 H54 UNL 1 -6.010 4.558 -0.126 1.00 0.00 H
|
| 127 |
+
HETATM 126 H55 UNL 1 -6.694 2.941 0.235 1.00 0.00 H
|
| 128 |
+
HETATM 127 H56 UNL 1 -7.822 5.130 -1.656 1.00 0.00 H
|
| 129 |
+
HETATM 128 H57 UNL 1 -8.573 3.514 -1.480 1.00 0.00 H
|
| 130 |
+
HETATM 129 H58 UNL 1 -7.460 6.418 0.583 1.00 0.00 H
|
| 131 |
+
HETATM 130 H59 UNL 1 -8.683 5.957 1.831 1.00 0.00 H
|
| 132 |
+
HETATM 131 H60 UNL 1 -7.248 4.935 1.624 1.00 0.00 H
|
| 133 |
+
HETATM 132 H61 UNL 1 -10.274 4.185 1.395 1.00 0.00 H
|
| 134 |
+
HETATM 133 H62 UNL 1 -9.719 2.872 0.346 1.00 0.00 H
|
| 135 |
+
HETATM 134 H63 UNL 1 -8.732 3.433 1.808 1.00 0.00 H
|
| 136 |
+
HETATM 135 H64 UNL 1 -10.342 4.979 -1.196 1.00 0.00 H
|
| 137 |
+
HETATM 136 H65 UNL 1 -10.548 5.885 0.367 1.00 0.00 H
|
| 138 |
+
HETATM 137 H66 UNL 1 -9.398 6.450 -0.899 1.00 0.00 H
|
| 139 |
+
HETATM 138 H67 UNL 1 -7.088 0.902 -0.927 1.00 0.00 H
|
| 140 |
+
HETATM 139 H68 UNL 1 -8.293 -0.145 -2.590 1.00 0.00 H
|
| 141 |
+
HETATM 140 H69 UNL 1 -7.567 -1.646 -4.267 1.00 0.00 H
|
| 142 |
+
HETATM 141 H70 UNL 1 -6.824 -0.040 -4.353 1.00 0.00 H
|
| 143 |
+
HETATM 142 H71 UNL 1 -5.077 -1.334 -4.660 1.00 0.00 H
|
| 144 |
+
HETATM 143 H72 UNL 1 -6.799 -1.231 0.251 1.00 0.00 H
|
| 145 |
+
HETATM 144 H73 UNL 1 -7.783 -4.070 -0.164 1.00 0.00 H
|
| 146 |
+
HETATM 145 H74 UNL 1 -5.491 -3.757 0.579 1.00 0.00 H
|
| 147 |
+
HETATM 146 H75 UNL 1 -6.091 -5.479 1.617 1.00 0.00 H
|
| 148 |
+
HETATM 147 H76 UNL 1 -5.637 -2.840 3.230 1.00 0.00 H
|
| 149 |
+
HETATM 148 H77 UNL 1 -6.707 -1.675 2.266 1.00 0.00 H
|
| 150 |
+
HETATM 149 H78 UNL 1 -4.995 -1.911 1.824 1.00 0.00 H
|
| 151 |
+
HETATM 150 H79 UNL 1 -9.172 -1.078 0.559 1.00 0.00 H
|
| 152 |
+
HETATM 151 H80 UNL 1 -10.470 -1.697 3.067 1.00 0.00 H
|
| 153 |
+
HETATM 152 H81 UNL 1 -11.105 -0.590 1.767 1.00 0.00 H
|
| 154 |
+
HETATM 153 H82 UNL 1 -13.777 -2.972 1.643 1.00 0.00 H
|
| 155 |
+
CONECT 1 2 72 73 74
|
| 156 |
+
CONECT 2 3 5 75
|
| 157 |
+
CONECT 3 4 4 10
|
| 158 |
+
CONECT 5 6 76 77
|
| 159 |
+
CONECT 6 7 78 79
|
| 160 |
+
CONECT 7 8 80 81
|
| 161 |
+
CONECT 8 9 82 83
|
| 162 |
+
CONECT 9 84 85 86
|
| 163 |
+
CONECT 10 11 87
|
| 164 |
+
CONECT 11 12 14 88
|
| 165 |
+
CONECT 12 13 13 19
|
| 166 |
+
CONECT 14 15 89 90
|
| 167 |
+
CONECT 15 16 91 92
|
| 168 |
+
CONECT 16 17 17 18
|
| 169 |
+
CONECT 18 93 94
|
| 170 |
+
CONECT 19 20 95
|
| 171 |
+
CONECT 20 21 23 96
|
| 172 |
+
CONECT 21 22 22 26
|
| 173 |
+
CONECT 23 24 25 97
|
| 174 |
+
CONECT 24 98
|
| 175 |
+
CONECT 25 99 100 101
|
| 176 |
+
CONECT 26 27 102
|
| 177 |
+
CONECT 27 28 30 103
|
| 178 |
+
CONECT 28 29 29 31
|
| 179 |
+
CONECT 30 104 105 106
|
| 180 |
+
CONECT 31 32 107
|
| 181 |
+
CONECT 32 33 35 108
|
| 182 |
+
CONECT 33 34 34 42
|
| 183 |
+
CONECT 35 36 109 110
|
| 184 |
+
CONECT 36 37 111 112
|
| 185 |
+
CONECT 37 38 113 114
|
| 186 |
+
CONECT 38 39 115
|
| 187 |
+
CONECT 39 40 40 41
|
| 188 |
+
CONECT 40 116
|
| 189 |
+
CONECT 41 117 118
|
| 190 |
+
CONECT 42 43 119
|
| 191 |
+
CONECT 43 44 49 120
|
| 192 |
+
CONECT 44 45 121 122
|
| 193 |
+
CONECT 45 46 123 124
|
| 194 |
+
CONECT 46 47 125 126
|
| 195 |
+
CONECT 47 48 127 128
|
| 196 |
+
CONECT 48 51 52 53
|
| 197 |
+
CONECT 49 50 50 54
|
| 198 |
+
CONECT 51 129 130 131
|
| 199 |
+
CONECT 52 132 133 134
|
| 200 |
+
CONECT 53 135 136 137
|
| 201 |
+
CONECT 54 55 138
|
| 202 |
+
CONECT 55 56 58 139
|
| 203 |
+
CONECT 56 57 57 60
|
| 204 |
+
CONECT 58 59 140 141
|
| 205 |
+
CONECT 59 142
|
| 206 |
+
CONECT 60 61 143
|
| 207 |
+
CONECT 61 62 64 144
|
| 208 |
+
CONECT 62 63 63 67
|
| 209 |
+
CONECT 64 65 66 145
|
| 210 |
+
CONECT 65 146
|
| 211 |
+
CONECT 66 147 148 149
|
| 212 |
+
CONECT 67 68 150
|
| 213 |
+
CONECT 68 69 151 152
|
| 214 |
+
CONECT 69 70 70 71
|
| 215 |
+
CONECT 71 153
|
| 216 |
+
END
|
6d08/6d08_ligand.mol2
ADDED
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:17:03 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6d08_ligand
|
| 7 |
+
146 146 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -5.8850 -36.5680 2.6960 N.4 1 THR 0.2377
|
| 14 |
+
2 CA -6.6130 -35.3060 2.7320 C.3 1 THR 0.0621
|
| 15 |
+
3 C -6.1690 -34.3920 1.5960 C.2 1 THR 0.2264
|
| 16 |
+
4 O -5.2140 -34.6950 0.8820 O.2 1 THR -0.3907
|
| 17 |
+
5 CB -6.4180 -34.5770 4.0750 C.3 1 THR -0.0040
|
| 18 |
+
6 N -6.8680 -33.2720 1.4370 N.am 1 THR -0.2610
|
| 19 |
+
7 CA -6.5500 -32.3350 0.3680 C.3 1 THR 0.1311
|
| 20 |
+
8 C -5.2530 -31.5990 0.6840 C.2 1 THR 0.2039
|
| 21 |
+
9 O -5.1150 -30.9910 1.7500 O.2 1 THR -0.3944
|
| 22 |
+
10 CB -7.6940 -31.3410 0.1810 C.3 1 THR -0.0122
|
| 23 |
+
11 CG -7.8870 -30.8650 -1.2480 C.3 1 THR -0.0440
|
| 24 |
+
12 CD -9.1450 -30.0210 -1.3720 C.3 1 THR -0.0124
|
| 25 |
+
13 CE -9.6550 -30.0030 -2.8030 C.3 1 THR -0.0354
|
| 26 |
+
14 NZ -10.9010 -29.1990 -2.9390 N.4 1 THR 0.2185
|
| 27 |
+
15 N -4.3000 -31.6610 -0.2420 N.am 1 THR -0.2636
|
| 28 |
+
16 CA -3.0230 -30.9670 -0.0970 C.3 1 THR 0.1330
|
| 29 |
+
17 C -3.1710 -29.5910 -0.7330 C.2 1 THR 0.2041
|
| 30 |
+
18 O -3.1820 -29.4580 -1.9590 O.2 1 THR -0.3944
|
| 31 |
+
19 CB -1.8970 -31.7690 -0.7390 C.3 1 THR 0.0045
|
| 32 |
+
20 CG -1.8550 -33.2320 -0.3160 C.3 1 THR 0.0412
|
| 33 |
+
21 CD -1.5810 -33.4130 1.1650 C.2 1 THR 0.1737
|
| 34 |
+
22 OE1 -0.5200 -33.0390 1.6630 O.2 1 THR -0.3973
|
| 35 |
+
23 NE2 -2.5390 -33.9930 1.8770 N.am 1 THR -0.3009
|
| 36 |
+
24 N -3.3000 -28.5630 0.1010 N.am 1 THR -0.2613
|
| 37 |
+
25 CA -3.4890 -27.1970 -0.3610 C.3 1 THR 0.1565
|
| 38 |
+
26 C -2.4070 -26.3060 0.2320 C.2 1 THR 0.2065
|
| 39 |
+
27 O -1.6800 -26.6970 1.1490 O.2 1 THR -0.3943
|
| 40 |
+
28 CB -4.8750 -26.6500 0.0190 C.3 1 THR 0.0924
|
| 41 |
+
29 OG1 -4.9470 -26.4720 1.4390 O.3 1 THR -0.3874
|
| 42 |
+
30 CG2 -5.9760 -27.6040 -0.4210 C.3 1 THR -0.0346
|
| 43 |
+
31 N -2.3070 -25.0920 -0.3020 N.am 1 THR -0.2639
|
| 44 |
+
32 CA -1.3990 -24.1000 0.2500 C.3 1 THR 0.1282
|
| 45 |
+
33 C -1.8250 -22.7230 -0.2240 C.2 1 THR 0.2036
|
| 46 |
+
34 O -2.3790 -22.5700 -1.3150 O.2 1 THR -0.3944
|
| 47 |
+
35 CB 0.0570 -24.3580 -0.1480 C.3 1 THR -0.0244
|
| 48 |
+
36 N -1.5530 -21.7270 0.6100 N.am 1 THR -0.2637
|
| 49 |
+
37 CA -1.8110 -20.3400 0.2630 C.3 1 THR 0.1311
|
| 50 |
+
38 C -0.6960 -19.8350 -0.6450 C.2 1 THR 0.2039
|
| 51 |
+
39 O 0.4700 -20.1860 -0.4610 O.2 1 THR -0.3944
|
| 52 |
+
40 CB -1.9150 -19.4840 1.5270 C.3 1 THR -0.0092
|
| 53 |
+
41 CG -2.3690 -18.0570 1.2920 C.3 1 THR -0.0156
|
| 54 |
+
42 CD -2.6200 -17.3420 2.6120 C.3 1 THR 0.0627
|
| 55 |
+
43 NE -3.0440 -15.9600 2.4140 N.pl3 1 THR -0.2723
|
| 56 |
+
44 CZ -2.2120 -14.9260 2.3550 C.cat 1 THR 0.2882
|
| 57 |
+
45 NH1 -2.6840 -13.7010 2.1710 N.pl3 1 THR -0.2849
|
| 58 |
+
46 NH2 -0.9050 -15.1170 2.4810 N.pl3 1 THR -0.2849
|
| 59 |
+
47 N -1.0540 -19.0190 -1.6300 N.am 1 THR -0.2637
|
| 60 |
+
48 CA -0.0480 -18.4900 -2.5980 C.3 1 THR 0.1309
|
| 61 |
+
49 C 0.1000 -17.0060 -2.4200 C.2 1 THR 0.2034
|
| 62 |
+
50 O -0.8590 -16.2540 -2.5900 O.2 1 THR -0.3944
|
| 63 |
+
51 CB -0.4620 -18.8240 -4.0300 C.3 1 THR -0.0122
|
| 64 |
+
52 CG 0.5460 -18.3000 -5.0470 C.3 1 THR -0.0440
|
| 65 |
+
53 CD 0.0130 -18.4090 -6.4750 C.3 1 THR -0.0124
|
| 66 |
+
54 CE -0.1330 -19.8590 -6.9200 C.3 1 THR -0.0323
|
| 67 |
+
55 NZ -0.5600 -19.9830 -8.3040 N.4 1 THR 0.2391
|
| 68 |
+
56 CH -0.7640 -21.3900 -8.5920 C.3 1 THR 0.0001
|
| 69 |
+
57 C1 -1.0360 -21.7060 -10.0470 C.ar 1 THR 0.0013
|
| 70 |
+
58 C2 -1.7120 -22.8770 -10.3740 C.ar 1 THR -0.0553
|
| 71 |
+
59 C3 -1.9710 -23.1890 -11.7030 C.ar 1 THR -0.0684
|
| 72 |
+
60 C4 -1.5530 -22.3300 -12.7130 C.ar 1 THR -0.0687
|
| 73 |
+
61 C5 -0.8750 -21.1600 -12.3880 C.ar 1 THR -0.0684
|
| 74 |
+
62 C6 -0.6160 -20.8480 -11.0570 C.ar 1 THR -0.0553
|
| 75 |
+
63 N 1.3070 -16.5730 -2.0680 N.am 1 THR -0.2672
|
| 76 |
+
64 CA 1.5960 -15.1510 -1.9100 C.3 1 THR 0.1173
|
| 77 |
+
65 C 2.1070 -14.5500 -3.2140 C.2 1 THR 0.0623
|
| 78 |
+
66 O 2.6380 -15.2590 -4.0670 O.co2 1 THR -0.5665
|
| 79 |
+
67 CB 2.6180 -14.9260 -0.7940 C.3 1 THR 0.0789
|
| 80 |
+
68 OG 2.0390 -15.1440 0.4810 O.3 1 THR -0.3910
|
| 81 |
+
69 OXT 1.9970 -13.3450 -3.4360 O.co2 1 THR -0.5665
|
| 82 |
+
70 H1 -6.1938 -37.1558 3.4544 H 1 THR 0.2015
|
| 83 |
+
71 H2 -4.8975 -36.3891 2.7903 H 1 THR 0.2015
|
| 84 |
+
72 H3 -6.0602 -37.0321 1.8185 H 1 THR 0.2015
|
| 85 |
+
73 H4 -7.6837 -35.5251 2.6076 H 1 THR 0.1095
|
| 86 |
+
74 H5 -6.9807 -33.6319 4.0642 H 1 THR 0.0310
|
| 87 |
+
75 H6 -5.3491 -34.3655 4.2256 H 1 THR 0.0310
|
| 88 |
+
76 H7 -6.7850 -35.2129 4.8941 H 1 THR 0.0310
|
| 89 |
+
77 H8 -7.6232 -33.0700 2.0606 H 1 THR 0.1884
|
| 90 |
+
78 H9 -6.4166 -32.8983 -0.5673 H 1 THR 0.0800
|
| 91 |
+
79 H10 -7.4924 -30.4625 0.8115 H 1 THR 0.0312
|
| 92 |
+
80 H11 -8.6258 -31.8234 0.5113 H 1 THR 0.0312
|
| 93 |
+
81 H12 -7.9727 -31.7389 -1.9105 H 1 THR 0.0269
|
| 94 |
+
82 H13 -7.0174 -30.2617 -1.5475 H 1 THR 0.0269
|
| 95 |
+
83 H14 -8.9186 -28.9911 -1.0587 H 1 THR 0.0317
|
| 96 |
+
84 H15 -9.9243 -30.4401 -0.7185 H 1 THR 0.0317
|
| 97 |
+
85 H16 -9.8621 -31.0359 -3.1196 H 1 THR 0.0813
|
| 98 |
+
86 H17 -8.8795 -29.5692 -3.4514 H 1 THR 0.0813
|
| 99 |
+
87 H18 -11.2060 -29.2119 -3.8997 H 1 THR 0.1994
|
| 100 |
+
88 H19 -10.7200 -28.2484 -2.6568 H 1 THR 0.1994
|
| 101 |
+
89 H20 -11.6204 -29.5924 -2.3528 H 1 THR 0.1994
|
| 102 |
+
90 H21 -4.4637 -32.2021 -1.0669 H 1 THR 0.1883
|
| 103 |
+
91 H22 -2.7963 -30.8450 0.9724 H 1 THR 0.0801
|
| 104 |
+
92 H23 -0.9399 -31.3023 -0.4633 H 1 THR 0.0337
|
| 105 |
+
93 H24 -2.0235 -31.7288 -1.8310 H 1 THR 0.0337
|
| 106 |
+
94 H25 -1.0607 -33.7385 -0.8839 H 1 THR 0.0504
|
| 107 |
+
95 H26 -2.8254 -33.6931 -0.5518 H 1 THR 0.0504
|
| 108 |
+
96 H27 -2.4141 -34.1386 2.8584 H 1 THR 0.1814
|
| 109 |
+
97 H28 -3.3858 -34.2845 1.4321 H 1 THR 0.1814
|
| 110 |
+
98 H29 -3.2657 -28.7363 1.0853 H 1 THR 0.1884
|
| 111 |
+
99 H30 -3.3993 -27.1848 -1.4573 H 1 THR 0.0826
|
| 112 |
+
100 H31 -5.0234 -25.6793 -0.4766 H 1 THR 0.0639
|
| 113 |
+
101 H32 -5.8038 -26.1341 1.6716 H 1 THR 0.2101
|
| 114 |
+
102 H33 -6.9549 -27.1898 -0.1377 H 1 THR 0.0257
|
| 115 |
+
103 H34 -5.8345 -28.5784 0.0693 H 1 THR 0.0257
|
| 116 |
+
104 H35 -5.9346 -27.7333 -1.5126 H 1 THR 0.0257
|
| 117 |
+
105 H36 -2.8662 -24.8575 -1.0972 H 1 THR 0.1883
|
| 118 |
+
106 H37 -1.4684 -24.1373 1.3472 H 1 THR 0.0797
|
| 119 |
+
107 H38 0.7006 -23.5827 0.2933 H 1 THR 0.0277
|
| 120 |
+
108 H39 0.1481 -24.3300 -1.2439 H 1 THR 0.0277
|
| 121 |
+
109 H40 0.3683 -25.3465 0.2207 H 1 THR 0.0277
|
| 122 |
+
110 H41 -1.1585 -21.9377 1.5044 H 1 THR 0.1883
|
| 123 |
+
111 H42 -2.7656 -20.2800 -0.2803 H 1 THR 0.0800
|
| 124 |
+
112 H43 -0.9236 -19.4538 2.0026 H 1 THR 0.0313
|
| 125 |
+
113 H44 -2.6336 -19.9641 2.2074 H 1 THR 0.0313
|
| 126 |
+
114 H45 -3.2995 -18.0672 0.7055 H 1 THR 0.0301
|
| 127 |
+
115 H46 -1.5893 -17.5184 0.7334 H 1 THR 0.0301
|
| 128 |
+
116 H47 -1.6909 -17.3473 3.2009 H 1 THR 0.0689
|
| 129 |
+
117 H48 -3.4063 -17.8791 3.1627 H 1 THR 0.0689
|
| 130 |
+
118 H49 -4.0522 -15.7743 2.3136 H 1 THR 0.2642
|
| 131 |
+
119 H50 -2.0367 -12.9011 2.1256 H 1 THR 0.2615
|
| 132 |
+
120 H51 -3.6981 -13.5491 2.0734 H 1 THR 0.2615
|
| 133 |
+
121 H52 -0.5349 -16.0675 2.6241 H 1 THR 0.2615
|
| 134 |
+
122 H53 -0.2606 -14.3148 2.4357 H 1 THR 0.2615
|
| 135 |
+
123 H54 -2.0137 -18.7545 -1.7248 H 1 THR 0.1883
|
| 136 |
+
124 H55 0.9221 -18.9668 -2.3944 H 1 THR 0.0800
|
| 137 |
+
125 H56 -1.4423 -18.3682 -4.2329 H 1 THR 0.0312
|
| 138 |
+
126 H57 -0.5371 -19.9165 -4.1334 H 1 THR 0.0312
|
| 139 |
+
127 H58 1.4727 -18.8871 -4.9662 H 1 THR 0.0269
|
| 140 |
+
128 H59 0.7603 -17.2440 -4.8257 H 1 THR 0.0269
|
| 141 |
+
129 H60 0.7105 -17.8974 -7.1546 H 1 THR 0.0317
|
| 142 |
+
130 H61 -0.9717 -17.9213 -6.5249 H 1 THR 0.0317
|
| 143 |
+
131 H62 -0.8778 -20.3507 -6.2770 H 1 THR 0.0814
|
| 144 |
+
132 H63 0.8389 -20.3613 -6.8057 H 1 THR 0.0814
|
| 145 |
+
133 H64 0.1496 -19.6093 -8.9147 H 1 THR 0.2028
|
| 146 |
+
134 H65 -1.4216 -19.4783 -8.4416 H 1 THR 0.2028
|
| 147 |
+
135 H66 -1.6222 -21.7399 -7.9994 H 1 THR 0.0980
|
| 148 |
+
136 H67 0.1402 -21.9367 -8.2862 H 1 THR 0.0980
|
| 149 |
+
137 H68 -2.0382 -23.5491 -9.5885 H 1 THR 0.0558
|
| 150 |
+
138 H69 -2.4990 -24.1023 -11.9523 H 1 THR 0.0599
|
| 151 |
+
139 H70 -1.7548 -22.5713 -13.7503 H 1 THR 0.0559
|
| 152 |
+
140 H71 -0.5474 -20.4892 -13.1739 H 1 THR 0.0599
|
| 153 |
+
141 H72 -0.0865 -19.9356 -10.8075 H 1 THR 0.0558
|
| 154 |
+
142 H73 2.0356 -17.2389 -1.9074 H 1 THR 0.1876
|
| 155 |
+
143 H74 0.6624 -14.6387 -1.6345 H 1 THR 0.0749
|
| 156 |
+
144 H75 2.9872 -13.8912 -0.8485 H 1 THR 0.0599
|
| 157 |
+
145 H76 3.4581 -15.6228 -0.9306 H 1 THR 0.0599
|
| 158 |
+
146 H77 2.6935 -14.9979 1.1539 H 1 THR 0.2096
|
| 159 |
+
@<TRIPOS>BOND
|
| 160 |
+
1 1 2 1
|
| 161 |
+
2 2 3 1
|
| 162 |
+
3 2 5 1
|
| 163 |
+
4 3 4 2
|
| 164 |
+
5 3 6 am
|
| 165 |
+
6 6 7 1
|
| 166 |
+
7 7 8 1
|
| 167 |
+
8 7 10 1
|
| 168 |
+
9 8 9 2
|
| 169 |
+
10 8 15 am
|
| 170 |
+
11 10 11 1
|
| 171 |
+
12 11 12 1
|
| 172 |
+
13 12 13 1
|
| 173 |
+
14 13 14 1
|
| 174 |
+
15 15 16 1
|
| 175 |
+
16 16 17 1
|
| 176 |
+
17 16 19 1
|
| 177 |
+
18 17 18 2
|
| 178 |
+
19 17 24 am
|
| 179 |
+
20 19 20 1
|
| 180 |
+
21 20 21 1
|
| 181 |
+
22 21 22 2
|
| 182 |
+
23 21 23 am
|
| 183 |
+
24 24 25 1
|
| 184 |
+
25 25 26 1
|
| 185 |
+
26 25 28 1
|
| 186 |
+
27 26 27 2
|
| 187 |
+
28 26 31 am
|
| 188 |
+
29 28 29 1
|
| 189 |
+
30 28 30 1
|
| 190 |
+
31 31 32 1
|
| 191 |
+
32 32 33 1
|
| 192 |
+
33 32 35 1
|
| 193 |
+
34 33 34 2
|
| 194 |
+
35 33 36 am
|
| 195 |
+
36 36 37 1
|
| 196 |
+
37 37 38 1
|
| 197 |
+
38 37 40 1
|
| 198 |
+
39 38 39 2
|
| 199 |
+
40 38 47 am
|
| 200 |
+
41 40 41 1
|
| 201 |
+
42 41 42 1
|
| 202 |
+
43 42 43 1
|
| 203 |
+
44 43 44 ar
|
| 204 |
+
45 44 45 ar
|
| 205 |
+
46 44 46 ar
|
| 206 |
+
47 47 48 1
|
| 207 |
+
48 48 49 1
|
| 208 |
+
49 48 51 1
|
| 209 |
+
50 49 50 2
|
| 210 |
+
51 49 63 am
|
| 211 |
+
52 51 52 1
|
| 212 |
+
53 52 53 1
|
| 213 |
+
54 53 54 1
|
| 214 |
+
55 54 55 1
|
| 215 |
+
56 55 56 1
|
| 216 |
+
57 56 57 1
|
| 217 |
+
58 57 58 ar
|
| 218 |
+
59 57 62 ar
|
| 219 |
+
60 58 59 ar
|
| 220 |
+
61 59 60 ar
|
| 221 |
+
62 60 61 ar
|
| 222 |
+
63 61 62 ar
|
| 223 |
+
64 63 64 1
|
| 224 |
+
65 64 65 1
|
| 225 |
+
66 64 67 1
|
| 226 |
+
67 65 66 ar
|
| 227 |
+
68 65 69 ar
|
| 228 |
+
69 67 68 1
|
| 229 |
+
70 1 70 1
|
| 230 |
+
71 1 71 1
|
| 231 |
+
72 1 72 1
|
| 232 |
+
73 2 73 1
|
| 233 |
+
74 5 74 1
|
| 234 |
+
75 5 75 1
|
| 235 |
+
76 5 76 1
|
| 236 |
+
77 6 77 1
|
| 237 |
+
78 7 78 1
|
| 238 |
+
79 10 79 1
|
| 239 |
+
80 10 80 1
|
| 240 |
+
81 11 81 1
|
| 241 |
+
82 11 82 1
|
| 242 |
+
83 12 83 1
|
| 243 |
+
84 12 84 1
|
| 244 |
+
85 13 85 1
|
| 245 |
+
86 13 86 1
|
| 246 |
+
87 14 87 1
|
| 247 |
+
88 14 88 1
|
| 248 |
+
89 14 89 1
|
| 249 |
+
90 15 90 1
|
| 250 |
+
91 16 91 1
|
| 251 |
+
92 19 92 1
|
| 252 |
+
93 19 93 1
|
| 253 |
+
94 20 94 1
|
| 254 |
+
95 20 95 1
|
| 255 |
+
96 23 96 1
|
| 256 |
+
97 23 97 1
|
| 257 |
+
98 24 98 1
|
| 258 |
+
99 25 99 1
|
| 259 |
+
100 28 100 1
|
| 260 |
+
101 29 101 1
|
| 261 |
+
102 30 102 1
|
| 262 |
+
103 30 103 1
|
| 263 |
+
104 30 104 1
|
| 264 |
+
105 31 105 1
|
| 265 |
+
106 32 106 1
|
| 266 |
+
107 35 107 1
|
| 267 |
+
108 35 108 1
|
| 268 |
+
109 35 109 1
|
| 269 |
+
110 36 110 1
|
| 270 |
+
111 37 111 1
|
| 271 |
+
112 40 112 1
|
| 272 |
+
113 40 113 1
|
| 273 |
+
114 41 114 1
|
| 274 |
+
115 41 115 1
|
| 275 |
+
116 42 116 1
|
| 276 |
+
117 42 117 1
|
| 277 |
+
118 43 118 1
|
| 278 |
+
119 45 119 1
|
| 279 |
+
120 45 120 1
|
| 280 |
+
121 46 121 1
|
| 281 |
+
122 46 122 1
|
| 282 |
+
123 47 123 1
|
| 283 |
+
124 48 124 1
|
| 284 |
+
125 51 125 1
|
| 285 |
+
126 51 126 1
|
| 286 |
+
127 52 127 1
|
| 287 |
+
128 52 128 1
|
| 288 |
+
129 53 129 1
|
| 289 |
+
130 53 130 1
|
| 290 |
+
131 54 131 1
|
| 291 |
+
132 54 132 1
|
| 292 |
+
133 55 133 1
|
| 293 |
+
134 55 134 1
|
| 294 |
+
135 56 135 1
|
| 295 |
+
136 56 136 1
|
| 296 |
+
137 58 137 1
|
| 297 |
+
138 59 138 1
|
| 298 |
+
139 60 139 1
|
| 299 |
+
140 61 140 1
|
| 300 |
+
141 62 141 1
|
| 301 |
+
142 63 142 1
|
| 302 |
+
143 64 143 1
|
| 303 |
+
144 67 144 1
|
| 304 |
+
145 67 145 1
|
| 305 |
+
146 68 146 1
|
| 306 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 307 |
+
1 THR 1
|
| 308 |
+
|
6d08/6d08_ligand.sdf
ADDED
|
@@ -0,0 +1,298 @@
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| 190 |
+
38 47 1 0 0 0
|
| 191 |
+
40 41 1 0 0 0
|
| 192 |
+
41 42 1 0 0 0
|
| 193 |
+
42 43 1 0 0 0
|
| 194 |
+
43 44 1 0 0 0
|
| 195 |
+
44 45 2 0 0 0
|
| 196 |
+
44 46 1 0 0 0
|
| 197 |
+
47 48 1 0 0 0
|
| 198 |
+
48 49 1 0 0 0
|
| 199 |
+
48 51 1 0 0 0
|
| 200 |
+
49 50 2 0 0 0
|
| 201 |
+
49 63 1 0 0 0
|
| 202 |
+
51 52 1 0 0 0
|
| 203 |
+
52 53 1 0 0 0
|
| 204 |
+
53 54 1 0 0 0
|
| 205 |
+
54 55 1 0 0 0
|
| 206 |
+
55 56 1 0 0 0
|
| 207 |
+
56 57 1 0 0 0
|
| 208 |
+
57 58 4 0 0 0
|
| 209 |
+
57 62 4 0 0 0
|
| 210 |
+
58 59 4 0 0 0
|
| 211 |
+
59 60 4 0 0 0
|
| 212 |
+
60 61 4 0 0 0
|
| 213 |
+
61 62 4 0 0 0
|
| 214 |
+
63 64 1 0 0 0
|
| 215 |
+
64 65 1 0 0 0
|
| 216 |
+
64 67 1 0 0 0
|
| 217 |
+
65 66 2 0 0 0
|
| 218 |
+
65 69 1 0 0 0
|
| 219 |
+
67 68 1 0 0 0
|
| 220 |
+
1 70 1 0 0 0
|
| 221 |
+
1 71 1 0 0 0
|
| 222 |
+
1 72 1 0 0 0
|
| 223 |
+
2 73 1 0 0 0
|
| 224 |
+
5 74 1 0 0 0
|
| 225 |
+
5 75 1 0 0 0
|
| 226 |
+
5 76 1 0 0 0
|
| 227 |
+
6 77 1 0 0 0
|
| 228 |
+
7 78 1 0 0 0
|
| 229 |
+
10 79 1 0 0 0
|
| 230 |
+
10 80 1 0 0 0
|
| 231 |
+
11 81 1 0 0 0
|
| 232 |
+
11 82 1 0 0 0
|
| 233 |
+
12 83 1 0 0 0
|
| 234 |
+
12 84 1 0 0 0
|
| 235 |
+
13 85 1 0 0 0
|
| 236 |
+
13 86 1 0 0 0
|
| 237 |
+
14 87 1 0 0 0
|
| 238 |
+
14 88 1 0 0 0
|
| 239 |
+
14 89 1 0 0 0
|
| 240 |
+
15 90 1 0 0 0
|
| 241 |
+
16 91 1 0 0 0
|
| 242 |
+
19 92 1 0 0 0
|
| 243 |
+
19 93 1 0 0 0
|
| 244 |
+
20 94 1 0 0 0
|
| 245 |
+
20 95 1 0 0 0
|
| 246 |
+
23 96 1 0 0 0
|
| 247 |
+
23 97 1 0 0 0
|
| 248 |
+
24 98 1 0 0 0
|
| 249 |
+
25 99 1 0 0 0
|
| 250 |
+
28100 1 0 0 0
|
| 251 |
+
29101 1 0 0 0
|
| 252 |
+
30102 1 0 0 0
|
| 253 |
+
30103 1 0 0 0
|
| 254 |
+
30104 1 0 0 0
|
| 255 |
+
31105 1 0 0 0
|
| 256 |
+
32106 1 0 0 0
|
| 257 |
+
35107 1 0 0 0
|
| 258 |
+
35108 1 0 0 0
|
| 259 |
+
35109 1 0 0 0
|
| 260 |
+
36110 1 0 0 0
|
| 261 |
+
37111 1 0 0 0
|
| 262 |
+
40112 1 0 0 0
|
| 263 |
+
40113 1 0 0 0
|
| 264 |
+
41114 1 0 0 0
|
| 265 |
+
41115 1 0 0 0
|
| 266 |
+
42116 1 0 0 0
|
| 267 |
+
42117 1 0 0 0
|
| 268 |
+
43118 1 0 0 0
|
| 269 |
+
45119 1 0 0 0
|
| 270 |
+
46120 1 0 0 0
|
| 271 |
+
46121 1 0 0 0
|
| 272 |
+
47122 1 0 0 0
|
| 273 |
+
48123 1 0 0 0
|
| 274 |
+
51124 1 0 0 0
|
| 275 |
+
51125 1 0 0 0
|
| 276 |
+
52126 1 0 0 0
|
| 277 |
+
52127 1 0 0 0
|
| 278 |
+
53128 1 0 0 0
|
| 279 |
+
53129 1 0 0 0
|
| 280 |
+
54130 1 0 0 0
|
| 281 |
+
54131 1 0 0 0
|
| 282 |
+
55132 1 0 0 0
|
| 283 |
+
55133 1 0 0 0
|
| 284 |
+
56134 1 0 0 0
|
| 285 |
+
56135 1 0 0 0
|
| 286 |
+
58136 1 0 0 0
|
| 287 |
+
59137 1 0 0 0
|
| 288 |
+
60138 1 0 0 0
|
| 289 |
+
61139 1 0 0 0
|
| 290 |
+
62140 1 0 0 0
|
| 291 |
+
63141 1 0 0 0
|
| 292 |
+
64142 1 0 0 0
|
| 293 |
+
67143 1 0 0 0
|
| 294 |
+
67144 1 0 0 0
|
| 295 |
+
68145 1 0 0 0
|
| 296 |
+
69146 1 0 0 0
|
| 297 |
+
M END
|
| 298 |
+
$$$$
|
6d08/6d08_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,446 @@
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N GLY A 1 -9.844 -19.039 -7.534 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -9.336 -20.303 -8.043 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -8.483 -21.051 -7.037 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 -7.728 -20.439 -6.278 1.00 0.00 O
|
| 6 |
+
ATOM 5 N GLU A 2 -9.015 -22.171 -6.568 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA GLU A 2 -8.401 -22.910 -5.470 1.00 0.00 C
|
| 8 |
+
ATOM 7 C GLU A 2 -7.003 -23.394 -5.844 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB GLU A 2 -9.277 -24.098 -5.065 1.00 0.00 C
|
| 10 |
+
ATOM 9 O GLU A 2 -6.824 -24.073 -6.858 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG GLU A 2 -10.500 -23.710 -4.246 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD GLU A 2 -11.479 -24.856 -4.051 1.00 0.00 C
|
| 13 |
+
ATOM 12 OE1 GLU A 2 -11.373 -25.578 -3.034 1.00 0.00 O
|
| 14 |
+
ATOM 13 OE2 GLU A 2 -12.359 -25.033 -4.922 1.00 0.00 O
|
| 15 |
+
ATOM 14 N PHE A 3 -5.984 -22.657 -5.515 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA PHE A 3 -4.605 -23.088 -5.711 1.00 0.00 C
|
| 17 |
+
ATOM 16 C PHE A 3 -4.318 -24.362 -4.926 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB PHE A 3 -3.631 -21.982 -5.291 1.00 0.00 C
|
| 19 |
+
ATOM 18 O PHE A 3 -4.386 -24.367 -3.695 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG PHE A 3 -3.821 -20.690 -6.038 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD1 PHE A 3 -3.271 -20.514 -7.302 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD2 PHE A 3 -4.550 -19.650 -5.475 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE1 PHE A 3 -3.446 -19.319 -7.996 1.00 0.00 C
|
| 24 |
+
ATOM 23 CE2 PHE A 3 -4.728 -18.453 -6.163 1.00 0.00 C
|
| 25 |
+
ATOM 24 CZ PHE A 3 -4.174 -18.289 -7.423 1.00 0.00 C
|
| 26 |
+
ATOM 25 N VAL A 4 -4.290 -25.520 -5.715 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA VAL A 4 -4.039 -26.828 -5.119 1.00 0.00 C
|
| 28 |
+
ATOM 27 C VAL A 4 -2.566 -27.196 -5.282 1.00 0.00 C
|
| 29 |
+
ATOM 28 CB VAL A 4 -4.934 -27.920 -5.748 1.00 0.00 C
|
| 30 |
+
ATOM 29 O VAL A 4 -2.038 -27.192 -6.397 1.00 0.00 O
|
| 31 |
+
ATOM 30 CG1 VAL A 4 -4.673 -29.275 -5.094 1.00 0.00 C
|
| 32 |
+
ATOM 31 CG2 VAL A 4 -6.408 -27.538 -5.623 1.00 0.00 C
|
| 33 |
+
ATOM 32 N VAL A 5 -1.880 -27.370 -4.180 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA VAL A 5 -0.483 -27.791 -4.198 1.00 0.00 C
|
| 35 |
+
ATOM 34 C VAL A 5 -0.381 -29.223 -4.718 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB VAL A 5 0.160 -27.686 -2.797 1.00 0.00 C
|
| 37 |
+
ATOM 36 O VAL A 5 -1.108 -30.109 -4.263 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG1 VAL A 5 1.630 -28.099 -2.846 1.00 0.00 C
|
| 39 |
+
ATOM 38 CG2 VAL A 5 0.018 -26.267 -2.250 1.00 0.00 C
|
| 40 |
+
ATOM 39 N GLU A 6 0.464 -29.438 -5.806 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA GLU A 6 0.721 -30.775 -6.333 1.00 0.00 C
|
| 42 |
+
ATOM 41 C GLU A 6 1.771 -31.505 -5.499 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB GLU A 6 1.169 -30.701 -7.794 1.00 0.00 C
|
| 44 |
+
ATOM 43 O GLU A 6 1.553 -32.639 -5.070 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG GLU A 6 1.251 -32.055 -8.482 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD GLU A 6 1.660 -31.962 -9.944 1.00 0.00 C
|
| 47 |
+
ATOM 46 OE1 GLU A 6 2.857 -32.163 -10.254 1.00 0.00 O
|
| 48 |
+
ATOM 47 OE2 GLU A 6 0.777 -31.686 -10.786 1.00 0.00 O
|
| 49 |
+
ATOM 48 N LYS A 7 2.946 -30.802 -5.359 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA LYS A 7 4.028 -31.378 -4.565 1.00 0.00 C
|
| 51 |
+
ATOM 50 C LYS A 7 5.069 -30.321 -4.206 1.00 0.00 C
|
| 52 |
+
ATOM 51 CB LYS A 7 4.693 -32.531 -5.320 1.00 0.00 C
|
| 53 |
+
ATOM 52 O LYS A 7 5.049 -29.213 -4.747 1.00 0.00 O
|
| 54 |
+
ATOM 53 CG LYS A 7 5.318 -32.125 -6.646 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD LYS A 7 5.914 -33.324 -7.372 1.00 0.00 C
|
| 56 |
+
ATOM 55 CE LYS A 7 6.505 -32.926 -8.718 1.00 0.00 C
|
| 57 |
+
ATOM 56 NZ LYS A 7 7.139 -34.087 -9.410 1.00 0.00 N
|
| 58 |
+
ATOM 57 N VAL A 8 5.961 -30.830 -3.255 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA VAL A 8 7.080 -29.983 -2.856 1.00 0.00 C
|
| 60 |
+
ATOM 59 C VAL A 8 8.301 -30.303 -3.715 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB VAL A 8 7.421 -30.159 -1.360 1.00 0.00 C
|
| 62 |
+
ATOM 61 O VAL A 8 8.694 -31.465 -3.840 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG1 VAL A 8 8.553 -29.220 -0.949 1.00 0.00 C
|
| 64 |
+
ATOM 63 CG2 VAL A 8 6.182 -29.917 -0.498 1.00 0.00 C
|
| 65 |
+
ATOM 64 N LEU A 9 8.898 -29.262 -4.324 1.00 0.00 N
|
| 66 |
+
ATOM 65 CA LEU A 9 10.008 -29.468 -5.249 1.00 0.00 C
|
| 67 |
+
ATOM 66 C LEU A 9 11.345 -29.246 -4.550 1.00 0.00 C
|
| 68 |
+
ATOM 67 CB LEU A 9 9.884 -28.529 -6.452 1.00 0.00 C
|
| 69 |
+
ATOM 68 O LEU A 9 12.330 -29.920 -4.859 1.00 0.00 O
|
| 70 |
+
ATOM 69 CG LEU A 9 8.696 -28.772 -7.383 1.00 0.00 C
|
| 71 |
+
ATOM 70 CD1 LEU A 9 8.637 -27.695 -8.460 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD2 LEU A 9 8.784 -30.159 -8.011 1.00 0.00 C
|
| 73 |
+
ATOM 72 N ASP A 10 11.284 -28.282 -3.720 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA ASP A 10 12.531 -27.913 -3.057 1.00 0.00 C
|
| 75 |
+
ATOM 74 C ASP A 10 12.264 -27.284 -1.692 1.00 0.00 C
|
| 76 |
+
ATOM 75 CB ASP A 10 13.340 -26.951 -3.931 1.00 0.00 C
|
| 77 |
+
ATOM 76 O ASP A 10 11.130 -26.903 -1.390 1.00 0.00 O
|
| 78 |
+
ATOM 77 CG ASP A 10 14.839 -27.153 -3.804 1.00 0.00 C
|
| 79 |
+
ATOM 78 OD1 ASP A 10 15.299 -27.673 -2.765 1.00 0.00 O
|
| 80 |
+
ATOM 79 OD2 ASP A 10 15.568 -26.784 -4.751 1.00 0.00 O
|
| 81 |
+
ATOM 80 N ARG A 11 13.320 -27.255 -0.812 1.00 0.00 N
|
| 82 |
+
ATOM 81 CA ARG A 11 13.271 -26.672 0.525 1.00 0.00 C
|
| 83 |
+
ATOM 82 C ARG A 11 14.491 -25.795 0.785 1.00 0.00 C
|
| 84 |
+
ATOM 83 CB ARG A 11 13.179 -27.769 1.587 1.00 0.00 C
|
| 85 |
+
ATOM 84 O ARG A 11 15.617 -26.178 0.463 1.00 0.00 O
|
| 86 |
+
ATOM 85 CG ARG A 11 13.289 -27.256 3.014 1.00 0.00 C
|
| 87 |
+
ATOM 86 CD ARG A 11 13.533 -28.387 4.004 1.00 0.00 C
|
| 88 |
+
ATOM 87 NE ARG A 11 13.767 -27.882 5.353 1.00 0.00 N
|
| 89 |
+
ATOM 88 NH1 ARG A 11 15.565 -29.267 5.783 1.00 0.00 N
|
| 90 |
+
ATOM 89 NH2 ARG A 11 14.850 -27.782 7.375 1.00 0.00 N
|
| 91 |
+
ATOM 90 CZ ARG A 11 14.727 -28.311 6.168 1.00 0.00 C
|
| 92 |
+
ATOM 91 N ARG A 12 14.209 -24.517 1.408 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA ARG A 12 15.325 -23.643 1.756 1.00 0.00 C
|
| 94 |
+
ATOM 93 C ARG A 12 15.053 -22.901 3.060 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB ARG A 12 15.598 -22.643 0.631 1.00 0.00 C
|
| 96 |
+
ATOM 95 O ARG A 12 13.911 -22.843 3.520 1.00 0.00 O
|
| 97 |
+
ATOM 96 CG ARG A 12 14.538 -21.562 0.497 1.00 0.00 C
|
| 98 |
+
ATOM 97 CD ARG A 12 14.824 -20.634 -0.675 1.00 0.00 C
|
| 99 |
+
ATOM 98 NE ARG A 12 13.864 -19.535 -0.739 1.00 0.00 N
|
| 100 |
+
ATOM 99 NH1 ARG A 12 14.652 -18.690 -2.740 1.00 0.00 N
|
| 101 |
+
ATOM 100 NH2 ARG A 12 12.891 -17.678 -1.677 1.00 0.00 N
|
| 102 |
+
ATOM 101 CZ ARG A 12 13.804 -18.638 -1.719 1.00 0.00 C
|
| 103 |
+
ATOM 102 N VAL A 13 16.142 -22.480 3.683 1.00 0.00 N
|
| 104 |
+
ATOM 103 CA VAL A 13 16.030 -21.695 4.909 1.00 0.00 C
|
| 105 |
+
ATOM 104 C VAL A 13 16.496 -20.264 4.650 1.00 0.00 C
|
| 106 |
+
ATOM 105 CB VAL A 13 16.847 -22.322 6.061 1.00 0.00 C
|
| 107 |
+
ATOM 106 O VAL A 13 17.654 -20.037 4.289 1.00 0.00 O
|
| 108 |
+
ATOM 107 CG1 VAL A 13 16.655 -21.528 7.352 1.00 0.00 C
|
| 109 |
+
ATOM 108 CG2 VAL A 13 16.448 -23.782 6.265 1.00 0.00 C
|
| 110 |
+
ATOM 109 N VAL A 14 15.578 -19.296 4.745 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA VAL A 14 15.864 -17.885 4.512 1.00 0.00 C
|
| 112 |
+
ATOM 111 C VAL A 14 15.558 -17.080 5.773 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB VAL A 14 15.056 -17.332 3.317 1.00 0.00 C
|
| 114 |
+
ATOM 113 O VAL A 14 14.433 -17.107 6.277 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG1 VAL A 14 15.401 -15.865 3.063 1.00 0.00 C
|
| 116 |
+
ATOM 115 CG2 VAL A 14 15.313 -18.168 2.066 1.00 0.00 C
|
| 117 |
+
ATOM 116 N LYS A 15 16.583 -16.329 6.302 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA LYS A 15 16.414 -15.500 7.491 1.00 0.00 C
|
| 119 |
+
ATOM 118 C LYS A 15 15.953 -16.333 8.683 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB LYS A 15 15.414 -14.373 7.222 1.00 0.00 C
|
| 121 |
+
ATOM 120 O LYS A 15 15.121 -15.887 9.475 1.00 0.00 O
|
| 122 |
+
ATOM 121 CG LYS A 15 15.876 -13.374 6.171 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD LYS A 15 14.894 -12.218 6.030 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE LYS A 15 15.383 -11.187 5.022 1.00 0.00 C
|
| 125 |
+
ATOM 124 NZ LYS A 15 14.448 -10.027 4.917 1.00 0.00 N
|
| 126 |
+
ATOM 125 N GLY A 16 16.343 -17.593 8.713 1.00 0.00 N
|
| 127 |
+
ATOM 126 CA GLY A 16 15.942 -18.480 9.793 1.00 0.00 C
|
| 128 |
+
ATOM 127 C GLY A 16 14.566 -19.086 9.588 1.00 0.00 C
|
| 129 |
+
ATOM 128 O GLY A 16 14.034 -19.748 10.480 1.00 0.00 O
|
| 130 |
+
ATOM 129 N LYS A 17 13.953 -18.773 8.449 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA LYS A 17 12.639 -19.303 8.098 1.00 0.00 C
|
| 132 |
+
ATOM 131 C LYS A 17 12.749 -20.368 7.008 1.00 0.00 C
|
| 133 |
+
ATOM 132 CB LYS A 17 11.711 -18.179 7.638 1.00 0.00 C
|
| 134 |
+
ATOM 133 O LYS A 17 13.504 -20.205 6.048 1.00 0.00 O
|
| 135 |
+
ATOM 134 CG LYS A 17 11.399 -17.154 8.719 1.00 0.00 C
|
| 136 |
+
ATOM 135 CD LYS A 17 10.134 -16.369 8.396 1.00 0.00 C
|
| 137 |
+
ATOM 136 CE LYS A 17 9.781 -15.392 9.511 1.00 0.00 C
|
| 138 |
+
ATOM 137 NZ LYS A 17 8.530 -14.636 9.209 1.00 0.00 N
|
| 139 |
+
ATOM 138 N VAL A 18 12.014 -21.436 7.216 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA VAL A 18 12.012 -22.529 6.249 1.00 0.00 C
|
| 141 |
+
ATOM 140 C VAL A 18 10.970 -22.259 5.166 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB VAL A 18 11.736 -23.889 6.928 1.00 0.00 C
|
| 143 |
+
ATOM 142 O VAL A 18 9.816 -21.948 5.469 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG1 VAL A 18 11.750 -25.018 5.901 1.00 0.00 C
|
| 145 |
+
ATOM 144 CG2 VAL A 18 12.759 -24.152 8.031 1.00 0.00 C
|
| 146 |
+
ATOM 145 N GLU A 19 11.393 -22.249 3.964 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA GLU A 19 10.520 -22.085 2.806 1.00 0.00 C
|
| 148 |
+
ATOM 147 C GLU A 19 10.550 -23.323 1.913 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB GLU A 19 10.922 -20.846 2.001 1.00 0.00 C
|
| 150 |
+
ATOM 149 O GLU A 19 11.592 -23.966 1.770 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG GLU A 19 10.909 -19.557 2.808 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD GLU A 19 11.263 -18.330 1.986 1.00 0.00 C
|
| 153 |
+
ATOM 152 OE1 GLU A 19 10.425 -17.406 1.880 1.00 0.00 O
|
| 154 |
+
ATOM 153 OE2 GLU A 19 12.389 -18.291 1.440 1.00 0.00 O
|
| 155 |
+
ATOM 154 N TYR A 20 9.373 -23.646 1.327 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA TYR A 20 9.246 -24.784 0.423 1.00 0.00 C
|
| 157 |
+
ATOM 156 C TYR A 20 8.796 -24.333 -0.962 1.00 0.00 C
|
| 158 |
+
ATOM 157 CB TYR A 20 8.256 -25.809 0.984 1.00 0.00 C
|
| 159 |
+
ATOM 158 O TYR A 20 7.951 -23.444 -1.088 1.00 0.00 O
|
| 160 |
+
ATOM 159 CG TYR A 20 8.746 -26.504 2.232 1.00 0.00 C
|
| 161 |
+
ATOM 160 CD1 TYR A 20 9.478 -27.685 2.154 1.00 0.00 C
|
| 162 |
+
ATOM 161 CD2 TYR A 20 8.474 -25.981 3.492 1.00 0.00 C
|
| 163 |
+
ATOM 162 CE1 TYR A 20 9.929 -28.330 3.302 1.00 0.00 C
|
| 164 |
+
ATOM 163 CE2 TYR A 20 8.919 -26.616 4.646 1.00 0.00 C
|
| 165 |
+
ATOM 164 OH TYR A 20 10.089 -28.422 5.680 1.00 0.00 O
|
| 166 |
+
ATOM 165 CZ TYR A 20 9.645 -27.788 4.540 1.00 0.00 C
|
| 167 |
+
ATOM 166 N LEU A 21 9.507 -24.823 -1.921 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA LEU A 21 9.070 -24.589 -3.292 1.00 0.00 C
|
| 169 |
+
ATOM 168 C LEU A 21 7.911 -25.509 -3.659 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB LEU A 21 10.232 -24.799 -4.268 1.00 0.00 C
|
| 171 |
+
ATOM 170 O LEU A 21 8.095 -26.721 -3.796 1.00 0.00 O
|
| 172 |
+
ATOM 171 CG LEU A 21 9.996 -24.347 -5.710 1.00 0.00 C
|
| 173 |
+
ATOM 172 CD1 LEU A 21 9.810 -22.834 -5.768 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 LEU A 21 11.154 -24.781 -6.603 1.00 0.00 C
|
| 175 |
+
ATOM 174 N LEU A 22 6.784 -24.898 -3.807 1.00 0.00 N
|
| 176 |
+
ATOM 175 CA LEU A 22 5.565 -25.657 -4.064 1.00 0.00 C
|
| 177 |
+
ATOM 176 C LEU A 22 5.237 -25.670 -5.553 1.00 0.00 C
|
| 178 |
+
ATOM 177 CB LEU A 22 4.391 -25.070 -3.275 1.00 0.00 C
|
| 179 |
+
ATOM 178 O LEU A 22 5.309 -24.634 -6.218 1.00 0.00 O
|
| 180 |
+
ATOM 179 CG LEU A 22 4.576 -24.968 -1.760 1.00 0.00 C
|
| 181 |
+
ATOM 180 CD1 LEU A 22 3.427 -24.181 -1.138 1.00 0.00 C
|
| 182 |
+
ATOM 181 CD2 LEU A 22 4.677 -26.357 -1.139 1.00 0.00 C
|
| 183 |
+
ATOM 182 N LYS A 23 4.870 -26.856 -5.989 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LYS A 23 4.348 -27.026 -7.341 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LYS A 23 2.823 -27.095 -7.338 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LYS A 23 4.928 -28.286 -7.987 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LYS A 23 2.237 -27.963 -6.687 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LYS A 23 4.540 -28.469 -9.447 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD LYS A 23 5.431 -29.493 -10.138 1.00 0.00 C
|
| 190 |
+
ATOM 189 CE LYS A 23 4.995 -29.734 -11.577 1.00 0.00 C
|
| 191 |
+
ATOM 190 NZ LYS A 23 5.320 -28.571 -12.456 1.00 0.00 N
|
| 192 |
+
ATOM 191 N TRP A 24 2.293 -26.155 -8.108 1.00 0.00 N
|
| 193 |
+
ATOM 192 CA TRP A 24 0.838 -26.059 -8.166 1.00 0.00 C
|
| 194 |
+
ATOM 193 C TRP A 24 0.277 -26.945 -9.273 1.00 0.00 C
|
| 195 |
+
ATOM 194 CB TRP A 24 0.403 -24.608 -8.387 1.00 0.00 C
|
| 196 |
+
ATOM 195 O TRP A 24 0.883 -27.078 -10.339 1.00 0.00 O
|
| 197 |
+
ATOM 196 CG TRP A 24 0.963 -23.644 -7.384 1.00 0.00 C
|
| 198 |
+
ATOM 197 CD1 TRP A 24 2.074 -22.859 -7.528 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD2 TRP A 24 0.442 -23.368 -6.081 1.00 0.00 C
|
| 200 |
+
ATOM 199 CE2 TRP A 24 1.287 -22.404 -5.488 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE3 TRP A 24 -0.659 -23.842 -5.356 1.00 0.00 C
|
| 202 |
+
ATOM 201 NE1 TRP A 24 2.273 -22.111 -6.391 1.00 0.00 N
|
| 203 |
+
ATOM 202 CH2 TRP A 24 -0.021 -22.385 -3.515 1.00 0.00 C
|
| 204 |
+
ATOM 203 CZ2 TRP A 24 1.063 -21.904 -4.203 1.00 0.00 C
|
| 205 |
+
ATOM 204 CZ3 TRP A 24 -0.880 -23.344 -4.077 1.00 0.00 C
|
| 206 |
+
ATOM 205 N LYS A 25 -0.907 -27.484 -8.888 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA LYS A 25 -1.571 -28.338 -9.867 1.00 0.00 C
|
| 208 |
+
ATOM 207 C LYS A 25 -2.068 -27.523 -11.059 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB LYS A 25 -2.738 -29.087 -9.223 1.00 0.00 C
|
| 210 |
+
ATOM 209 O LYS A 25 -2.793 -26.542 -10.888 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG LYS A 25 -3.310 -30.202 -10.087 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD LYS A 25 -4.389 -30.984 -9.348 1.00 0.00 C
|
| 213 |
+
ATOM 212 CE LYS A 25 -4.807 -32.228 -10.121 1.00 0.00 C
|
| 214 |
+
ATOM 213 NZ LYS A 25 -5.850 -33.009 -9.390 1.00 0.00 N
|
| 215 |
+
ATOM 214 N GLY A 26 -1.691 -27.987 -12.259 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA GLY A 26 -2.102 -27.288 -13.467 1.00 0.00 C
|
| 217 |
+
ATOM 216 C GLY A 26 -1.166 -26.156 -13.848 1.00 0.00 C
|
| 218 |
+
ATOM 217 O GLY A 26 -1.343 -25.522 -14.890 1.00 0.00 O
|
| 219 |
+
ATOM 218 N GLY A 27 -0.228 -25.938 -12.855 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA GLY A 27 0.739 -24.889 -13.137 1.00 0.00 C
|
| 221 |
+
ATOM 220 C GLY A 27 2.022 -25.410 -13.756 1.00 0.00 C
|
| 222 |
+
ATOM 221 O GLY A 27 2.176 -26.618 -13.954 1.00 0.00 O
|
| 223 |
+
ATOM 222 N SER A 28 2.740 -24.530 -14.373 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA SER A 28 4.066 -24.844 -14.895 1.00 0.00 C
|
| 225 |
+
ATOM 224 C SER A 28 5.150 -24.550 -13.863 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB SER A 28 4.340 -24.053 -16.174 1.00 0.00 C
|
| 227 |
+
ATOM 226 O SER A 28 4.861 -24.045 -12.778 1.00 0.00 O
|
| 228 |
+
ATOM 227 OG SER A 28 3.396 -24.379 -17.180 1.00 0.00 O
|
| 229 |
+
ATOM 228 N ASP A 29 6.341 -24.997 -14.131 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA ASP A 29 7.481 -24.730 -13.259 1.00 0.00 C
|
| 231 |
+
ATOM 230 C ASP A 29 7.628 -23.234 -12.989 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB ASP A 29 8.768 -25.282 -13.873 1.00 0.00 C
|
| 233 |
+
ATOM 232 O ASP A 29 8.201 -22.835 -11.973 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG ASP A 29 8.665 -26.750 -14.248 1.00 0.00 C
|
| 235 |
+
ATOM 234 OD1 ASP A 29 8.785 -27.617 -13.355 1.00 0.00 O
|
| 236 |
+
ATOM 235 OD2 ASP A 29 8.464 -27.043 -15.447 1.00 0.00 O
|
| 237 |
+
ATOM 236 N GLU A 30 7.022 -22.546 -13.819 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA GLU A 30 7.068 -21.094 -13.674 1.00 0.00 C
|
| 239 |
+
ATOM 238 C GLU A 30 6.074 -20.613 -12.620 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB GLU A 30 6.786 -20.410 -15.013 1.00 0.00 C
|
| 241 |
+
ATOM 240 O GLU A 30 6.188 -19.495 -12.115 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG GLU A 30 7.797 -20.746 -16.100 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD GLU A 30 8.004 -19.617 -17.097 1.00 0.00 C
|
| 244 |
+
ATOM 243 OE1 GLU A 30 8.942 -18.808 -16.911 1.00 0.00 O
|
| 245 |
+
ATOM 244 OE2 GLU A 30 7.222 -19.539 -18.070 1.00 0.00 O
|
| 246 |
+
ATOM 245 N ASP A 31 5.135 -21.513 -12.411 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA ASP A 31 4.095 -21.182 -11.442 1.00 0.00 C
|
| 248 |
+
ATOM 247 C ASP A 31 4.522 -21.563 -10.027 1.00 0.00 C
|
| 249 |
+
ATOM 248 CB ASP A 31 2.783 -21.881 -11.802 1.00 0.00 C
|
| 250 |
+
ATOM 249 O ASP A 31 3.860 -21.198 -9.052 1.00 0.00 O
|
| 251 |
+
ATOM 250 CG ASP A 31 2.038 -21.197 -12.934 1.00 0.00 C
|
| 252 |
+
ATOM 251 OD1 ASP A 31 1.457 -20.112 -12.713 1.00 0.00 O
|
| 253 |
+
ATOM 252 OD2 ASP A 31 2.028 -21.749 -14.056 1.00 0.00 O
|
| 254 |
+
ATOM 253 N ASN A 32 5.696 -22.162 -9.960 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA ASN A 32 6.195 -22.579 -8.653 1.00 0.00 C
|
| 256 |
+
ATOM 255 C ASN A 32 6.507 -21.378 -7.764 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB ASN A 32 7.434 -23.463 -8.807 1.00 0.00 C
|
| 258 |
+
ATOM 257 O ASN A 32 7.093 -20.396 -8.224 1.00 0.00 O
|
| 259 |
+
ATOM 258 CG ASN A 32 7.159 -24.720 -9.608 1.00 0.00 C
|
| 260 |
+
ATOM 259 ND2 ASN A 32 8.219 -25.400 -10.028 1.00 0.00 N
|
| 261 |
+
ATOM 260 OD1 ASN A 32 6.002 -25.075 -9.850 1.00 0.00 O
|
| 262 |
+
ATOM 261 N THR A 33 6.044 -21.396 -6.580 1.00 0.00 N
|
| 263 |
+
ATOM 262 CA THR A 33 6.245 -20.292 -5.649 1.00 0.00 C
|
| 264 |
+
ATOM 263 C THR A 33 6.833 -20.794 -4.334 1.00 0.00 C
|
| 265 |
+
ATOM 264 CB THR A 33 4.925 -19.548 -5.372 1.00 0.00 C
|
| 266 |
+
ATOM 265 O THR A 33 6.530 -21.906 -3.896 1.00 0.00 O
|
| 267 |
+
ATOM 266 CG2 THR A 33 4.366 -18.926 -6.648 1.00 0.00 C
|
| 268 |
+
ATOM 267 OG1 THR A 33 3.965 -20.470 -4.842 1.00 0.00 O
|
| 269 |
+
ATOM 268 N TRP A 34 7.720 -19.982 -3.739 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA TRP A 34 8.300 -20.260 -2.429 1.00 0.00 C
|
| 271 |
+
ATOM 270 C TRP A 34 7.370 -19.802 -1.312 1.00 0.00 C
|
| 272 |
+
ATOM 271 CB TRP A 34 9.663 -19.577 -2.288 1.00 0.00 C
|
| 273 |
+
ATOM 272 O TRP A 34 7.079 -18.610 -1.187 1.00 0.00 O
|
| 274 |
+
ATOM 273 CG TRP A 34 10.739 -20.182 -3.138 1.00 0.00 C
|
| 275 |
+
ATOM 274 CD1 TRP A 34 11.148 -19.764 -4.374 1.00 0.00 C
|
| 276 |
+
ATOM 275 CD2 TRP A 34 11.543 -21.322 -2.815 1.00 0.00 C
|
| 277 |
+
ATOM 276 CE2 TRP A 34 12.418 -21.537 -3.902 1.00 0.00 C
|
| 278 |
+
ATOM 277 CE3 TRP A 34 11.607 -22.183 -1.711 1.00 0.00 C
|
| 279 |
+
ATOM 278 NE1 TRP A 34 12.157 -20.574 -4.839 1.00 0.00 N
|
| 280 |
+
ATOM 279 CH2 TRP A 34 13.390 -23.406 -2.823 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ2 TRP A 34 13.349 -22.580 -3.916 1.00 0.00 C
|
| 282 |
+
ATOM 281 CZ3 TRP A 34 12.533 -23.218 -1.726 1.00 0.00 C
|
| 283 |
+
ATOM 282 N GLU A 35 6.844 -20.811 -0.552 1.00 0.00 N
|
| 284 |
+
ATOM 283 CA GLU A 35 5.953 -20.520 0.567 1.00 0.00 C
|
| 285 |
+
ATOM 284 C GLU A 35 6.571 -20.953 1.893 1.00 0.00 C
|
| 286 |
+
ATOM 285 CB GLU A 35 4.600 -21.207 0.369 1.00 0.00 C
|
| 287 |
+
ATOM 286 O GLU A 35 7.222 -21.997 1.969 1.00 0.00 O
|
| 288 |
+
ATOM 287 CG GLU A 35 3.765 -20.609 -0.755 1.00 0.00 C
|
| 289 |
+
ATOM 288 CD GLU A 35 3.175 -19.251 -0.407 1.00 0.00 C
|
| 290 |
+
ATOM 289 OE1 GLU A 35 3.654 -18.226 -0.943 1.00 0.00 O
|
| 291 |
+
ATOM 290 OE2 GLU A 35 2.227 -19.213 0.409 1.00 0.00 O
|
| 292 |
+
ATOM 291 N PRO A 36 6.518 -20.103 2.900 1.00 0.00 N
|
| 293 |
+
ATOM 292 CA PRO A 36 7.011 -20.482 4.227 1.00 0.00 C
|
| 294 |
+
ATOM 293 C PRO A 36 6.296 -21.707 4.794 1.00 0.00 C
|
| 295 |
+
ATOM 294 CB PRO A 36 6.725 -19.241 5.076 1.00 0.00 C
|
| 296 |
+
ATOM 295 O PRO A 36 5.098 -21.888 4.563 1.00 0.00 O
|
| 297 |
+
ATOM 296 CG PRO A 36 5.638 -18.520 4.347 1.00 0.00 C
|
| 298 |
+
ATOM 297 CD PRO A 36 5.677 -18.934 2.904 1.00 0.00 C
|
| 299 |
+
ATOM 298 N GLU A 37 7.049 -22.531 5.564 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA GLU A 37 6.512 -23.733 6.194 1.00 0.00 C
|
| 301 |
+
ATOM 300 C GLU A 37 5.275 -23.414 7.028 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB GLU A 37 7.576 -24.403 7.067 1.00 0.00 C
|
| 303 |
+
ATOM 302 O GLU A 37 4.343 -24.216 7.097 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG GLU A 37 7.117 -25.707 7.705 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD GLU A 37 8.127 -26.284 8.684 1.00 0.00 C
|
| 306 |
+
ATOM 305 OE1 GLU A 37 8.845 -27.243 8.320 1.00 0.00 O
|
| 307 |
+
ATOM 306 OE2 GLU A 37 8.199 -25.774 9.824 1.00 0.00 O
|
| 308 |
+
ATOM 307 N GLU A 38 5.241 -22.223 7.562 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA GLU A 38 4.144 -21.795 8.426 1.00 0.00 C
|
| 310 |
+
ATOM 309 C GLU A 38 2.870 -21.553 7.621 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB GLU A 38 4.529 -20.529 9.195 1.00 0.00 C
|
| 312 |
+
ATOM 311 O GLU A 38 1.767 -21.596 8.168 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG GLU A 38 4.919 -19.360 8.302 1.00 0.00 C
|
| 314 |
+
ATOM 313 CD GLU A 38 5.391 -18.142 9.080 1.00 0.00 C
|
| 315 |
+
ATOM 314 OE1 GLU A 38 6.617 -17.983 9.275 1.00 0.00 O
|
| 316 |
+
ATOM 315 OE2 GLU A 38 4.526 -17.340 9.499 1.00 0.00 O
|
| 317 |
+
ATOM 316 N ASN A 39 3.056 -21.238 6.324 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA ASN A 39 1.919 -20.966 5.450 1.00 0.00 C
|
| 319 |
+
ATOM 318 C ASN A 39 1.382 -22.245 4.814 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB ASN A 39 2.306 -19.957 4.366 1.00 0.00 C
|
| 321 |
+
ATOM 320 O ASN A 39 0.245 -22.279 4.342 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG ASN A 39 2.204 -18.521 4.843 1.00 0.00 C
|
| 323 |
+
ATOM 322 ND2 ASN A 39 2.719 -17.593 4.045 1.00 0.00 N
|
| 324 |
+
ATOM 323 OD1 ASN A 39 1.668 -18.249 5.920 1.00 0.00 O
|
| 325 |
+
ATOM 324 N LEU A 40 2.220 -23.272 4.929 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA LEU A 40 1.834 -24.549 4.341 1.00 0.00 C
|
| 327 |
+
ATOM 326 C LEU A 40 1.042 -25.389 5.338 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB LEU A 40 3.071 -25.321 3.875 1.00 0.00 C
|
| 329 |
+
ATOM 328 O LEU A 40 1.426 -25.502 6.504 1.00 0.00 O
|
| 330 |
+
ATOM 329 CG LEU A 40 3.912 -24.658 2.783 1.00 0.00 C
|
| 331 |
+
ATOM 330 CD1 LEU A 40 5.295 -25.298 2.717 1.00 0.00 C
|
| 332 |
+
ATOM 331 CD2 LEU A 40 3.208 -24.752 1.434 1.00 0.00 C
|
| 333 |
+
ATOM 332 N ASP A 41 -0.175 -25.677 5.098 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA ASP A 41 -1.000 -26.536 5.943 1.00 0.00 C
|
| 335 |
+
ATOM 334 C ASP A 41 -0.949 -27.986 5.466 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB ASP A 41 -2.447 -26.038 5.963 1.00 0.00 C
|
| 337 |
+
ATOM 336 O ASP A 41 -1.950 -28.704 5.539 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG ASP A 41 -3.073 -26.091 7.346 1.00 0.00 C
|
| 339 |
+
ATOM 338 OD1 ASP A 41 -2.908 -25.129 8.127 1.00 0.00 O
|
| 340 |
+
ATOM 339 OD2 ASP A 41 -3.734 -27.106 7.659 1.00 0.00 O
|
| 341 |
+
ATOM 340 N CYS A 42 0.198 -28.361 4.881 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA CYS A 42 0.341 -29.718 4.367 1.00 0.00 C
|
| 343 |
+
ATOM 342 C CYS A 42 1.625 -30.361 4.875 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB CYS A 42 0.332 -29.716 2.838 1.00 0.00 C
|
| 345 |
+
ATOM 344 O CYS A 42 2.523 -30.673 4.090 1.00 0.00 O
|
| 346 |
+
ATOM 345 SG CYS A 42 -1.121 -28.920 2.119 1.00 0.00 S
|
| 347 |
+
ATOM 346 N PRO A 43 1.627 -30.663 6.186 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 43 2.818 -31.288 6.766 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 43 3.113 -32.662 6.169 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 43 2.470 -31.401 8.252 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 43 4.266 -33.102 6.165 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 43 0.977 -31.346 8.300 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 43 0.490 -30.574 7.107 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 44 2.044 -33.169 5.607 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 44 2.195 -34.491 5.008 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 44 3.037 -34.425 3.735 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 44 0.825 -35.100 4.701 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 44 3.939 -35.242 3.540 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 44 0.205 -35.799 5.898 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 44 0.578 -36.956 6.189 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 44 -0.667 -35.189 6.553 1.00 0.00 O
|
| 362 |
+
ATOM 361 N LEU A 45 2.709 -33.469 2.927 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA LEU A 45 3.464 -33.288 1.692 1.00 0.00 C
|
| 364 |
+
ATOM 363 C LEU A 45 4.930 -32.996 1.989 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB LEU A 45 2.863 -32.152 0.859 1.00 0.00 C
|
| 366 |
+
ATOM 365 O LEU A 45 5.821 -33.530 1.324 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG LEU A 45 1.705 -32.529 -0.068 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 LEU A 45 0.908 -31.287 -0.450 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 LEU A 45 2.225 -33.242 -1.311 1.00 0.00 C
|
| 370 |
+
ATOM 369 N ILE A 46 5.204 -32.150 2.999 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA ILE A 46 6.555 -31.780 3.405 1.00 0.00 C
|
| 372 |
+
ATOM 371 C ILE A 46 7.294 -33.012 3.924 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB ILE A 46 6.538 -30.673 4.483 1.00 0.00 C
|
| 374 |
+
ATOM 373 O ILE A 46 8.449 -33.249 3.563 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG1 ILE A 46 5.927 -29.386 3.916 1.00 0.00 C
|
| 376 |
+
ATOM 375 CG2 ILE A 46 7.950 -30.419 5.019 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD1 ILE A 46 5.618 -28.331 4.971 1.00 0.00 C
|
| 378 |
+
ATOM 377 N ALA A 47 6.597 -33.688 4.672 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA ALA A 47 7.189 -34.901 5.228 1.00 0.00 C
|
| 380 |
+
ATOM 379 C ALA A 47 7.562 -35.886 4.123 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB ALA A 47 6.229 -35.556 6.218 1.00 0.00 C
|
| 382 |
+
ATOM 381 O ALA A 47 8.615 -36.525 4.183 1.00 0.00 O
|
| 383 |
+
ATOM 382 N GLU A 48 6.775 -36.012 3.196 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA GLU A 48 7.034 -36.893 2.061 1.00 0.00 C
|
| 385 |
+
ATOM 384 C GLU A 48 8.272 -36.448 1.288 1.00 0.00 C
|
| 386 |
+
ATOM 385 CB GLU A 48 5.820 -36.941 1.129 1.00 0.00 C
|
| 387 |
+
ATOM 386 O GLU A 48 9.103 -37.275 0.906 1.00 0.00 O
|
| 388 |
+
ATOM 387 CG GLU A 48 5.742 -38.205 0.286 1.00 0.00 C
|
| 389 |
+
ATOM 388 CD GLU A 48 4.439 -38.332 -0.486 1.00 0.00 C
|
| 390 |
+
ATOM 389 OE1 GLU A 48 4.357 -37.823 -1.627 1.00 0.00 O
|
| 391 |
+
ATOM 390 OE2 GLU A 48 3.491 -38.945 0.056 1.00 0.00 O
|
| 392 |
+
ATOM 391 N PHE A 49 8.328 -35.178 1.076 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 49 9.479 -34.597 0.395 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 49 10.756 -34.834 1.190 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 49 9.270 -33.096 0.172 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 49 11.768 -35.268 0.636 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 49 10.470 -32.396 -0.408 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 49 11.329 -31.670 0.408 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 49 10.739 -32.465 -1.769 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 49 12.440 -31.021 -0.126 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 49 11.848 -31.820 -2.309 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 49 12.697 -31.097 -1.486 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LEU A 50 10.715 -34.659 2.490 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LEU A 50 11.874 -34.825 3.361 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LEU A 50 12.266 -36.296 3.468 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LEU A 50 11.585 -34.259 4.753 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LEU A 50 13.454 -36.623 3.518 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LEU A 50 11.455 -32.738 4.854 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD1 LEU A 50 10.940 -32.340 6.233 1.00 0.00 C
|
| 410 |
+
ATOM 409 CD2 LEU A 50 12.794 -32.068 4.563 1.00 0.00 C
|
| 411 |
+
ATOM 410 N GLN A 51 11.269 -37.084 3.385 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLN A 51 11.508 -38.522 3.458 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLN A 51 12.146 -39.038 2.170 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLN A 51 10.204 -39.271 3.734 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLN A 51 12.933 -39.986 2.198 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLN A 51 9.744 -39.190 5.183 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLN A 51 8.481 -39.991 5.444 1.00 0.00 C
|
| 418 |
+
ATOM 417 NE2 GLN A 51 7.448 -39.322 5.946 1.00 0.00 N
|
| 419 |
+
ATOM 418 OE1 GLN A 51 8.435 -41.199 5.196 1.00 0.00 O
|
| 420 |
+
ATOM 419 N SER A 52 11.734 -38.440 1.148 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA SER A 52 12.287 -38.867 -0.133 1.00 0.00 C
|
| 422 |
+
ATOM 421 C SER A 52 13.735 -38.414 -0.287 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB SER A 52 11.448 -38.322 -1.289 1.00 0.00 C
|
| 424 |
+
ATOM 423 O SER A 52 14.507 -39.025 -1.029 1.00 0.00 O
|
| 425 |
+
ATOM 424 OG SER A 52 10.226 -39.030 -1.400 1.00 0.00 O
|
| 426 |
+
ATOM 425 N GLN A 53 14.051 -37.333 0.344 1.00 0.00 N
|
| 427 |
+
ATOM 426 CA GLN A 53 15.424 -36.842 0.321 1.00 0.00 C
|
| 428 |
+
ATOM 427 C GLN A 53 16.317 -37.660 1.251 1.00 0.00 C
|
| 429 |
+
ATOM 428 CB GLN A 53 15.475 -35.365 0.711 1.00 0.00 C
|
| 430 |
+
ATOM 429 O GLN A 53 17.545 -37.576 1.174 1.00 0.00 O
|
| 431 |
+
ATOM 430 CG GLN A 53 14.848 -34.435 -0.319 1.00 0.00 C
|
| 432 |
+
ATOM 431 CD GLN A 53 15.863 -33.869 -1.293 1.00 0.00 C
|
| 433 |
+
ATOM 432 NE2 GLN A 53 15.508 -33.845 -2.574 1.00 0.00 N
|
| 434 |
+
ATOM 433 OE1 GLN A 53 16.958 -33.454 -0.899 1.00 0.00 O
|
| 435 |
+
ATOM 434 N LYS A 54 15.775 -38.323 2.141 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA LYS A 54 16.585 -39.199 2.982 1.00 0.00 C
|
| 437 |
+
ATOM 436 C LYS A 54 16.970 -40.474 2.236 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB LYS A 54 15.837 -39.550 4.268 1.00 0.00 C
|
| 439 |
+
ATOM 438 O LYS A 54 16.230 -40.938 1.367 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG LYS A 54 16.347 -38.818 5.501 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD LYS A 54 15.645 -39.295 6.766 1.00 0.00 C
|
| 442 |
+
ATOM 441 CE LYS A 54 15.480 -38.166 7.774 1.00 0.00 C
|
| 443 |
+
ATOM 442 NZ LYS A 54 14.720 -38.609 8.981 1.00 0.00 N
|
| 444 |
+
ATOM 443 OXT LYS A 54 17.976 -40.502 2.910 1.00 0.00 O
|
| 445 |
+
TER 444 LYS A 54
|
| 446 |
+
END
|
6d08/6d08_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,446 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
|
| 2 |
+
ATOM 1 N GLY A 1 -6.048 -16.491 -2.231 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -6.772 -17.662 -2.701 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -5.998 -18.954 -2.517 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 -4.805 -18.931 -2.212 1.00 0.00 O
|
| 6 |
+
ATOM 5 N GLU A 2 -6.701 -20.090 -2.146 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA GLU A 2 -6.044 -21.365 -1.878 1.00 0.00 C
|
| 8 |
+
ATOM 7 C GLU A 2 -5.856 -22.169 -3.161 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB GLU A 2 -6.843 -22.179 -0.859 1.00 0.00 C
|
| 10 |
+
ATOM 9 O GLU A 2 -6.737 -22.187 -4.024 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG GLU A 2 -6.870 -21.566 0.534 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD GLU A 2 -7.622 -22.413 1.548 1.00 0.00 C
|
| 13 |
+
ATOM 12 OE1 GLU A 2 -8.263 -23.412 1.149 1.00 0.00 O
|
| 14 |
+
ATOM 13 OE2 GLU A 2 -7.571 -22.074 2.752 1.00 0.00 O
|
| 15 |
+
ATOM 14 N PHE A 3 -4.594 -22.629 -3.438 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA PHE A 3 -4.239 -23.472 -4.573 1.00 0.00 C
|
| 17 |
+
ATOM 16 C PHE A 3 -3.824 -24.862 -4.105 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB PHE A 3 -3.108 -22.834 -5.386 1.00 0.00 C
|
| 19 |
+
ATOM 18 O PHE A 3 -3.409 -25.038 -2.957 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG PHE A 3 -3.485 -21.525 -6.027 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD1 PHE A 3 -4.226 -21.499 -7.202 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD2 PHE A 3 -3.099 -20.321 -5.454 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE1 PHE A 3 -4.578 -20.290 -7.797 1.00 0.00 C
|
| 24 |
+
ATOM 23 CE2 PHE A 3 -3.446 -19.108 -6.043 1.00 0.00 C
|
| 25 |
+
ATOM 24 CZ PHE A 3 -4.185 -19.094 -7.216 1.00 0.00 C
|
| 26 |
+
ATOM 25 N VAL A 4 -4.038 -25.828 -4.940 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA VAL A 4 -3.700 -27.209 -4.610 1.00 0.00 C
|
| 28 |
+
ATOM 27 C VAL A 4 -2.246 -27.488 -4.983 1.00 0.00 C
|
| 29 |
+
ATOM 28 CB VAL A 4 -4.635 -28.209 -5.326 1.00 0.00 C
|
| 30 |
+
ATOM 29 O VAL A 4 -1.830 -27.237 -6.117 1.00 0.00 O
|
| 31 |
+
ATOM 30 CG1 VAL A 4 -4.235 -29.647 -5.005 1.00 0.00 C
|
| 32 |
+
ATOM 31 CG2 VAL A 4 -6.089 -27.955 -4.931 1.00 0.00 C
|
| 33 |
+
ATOM 32 N VAL A 5 -1.534 -27.959 -3.984 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA VAL A 5 -0.143 -28.341 -4.200 1.00 0.00 C
|
| 35 |
+
ATOM 34 C VAL A 5 -0.080 -29.734 -4.824 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB VAL A 5 0.665 -28.310 -2.884 1.00 0.00 C
|
| 37 |
+
ATOM 36 O VAL A 5 -0.721 -30.668 -4.336 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG1 VAL A 5 2.111 -28.740 -3.127 1.00 0.00 C
|
| 39 |
+
ATOM 38 CG2 VAL A 5 0.617 -26.916 -2.261 1.00 0.00 C
|
| 40 |
+
ATOM 39 N GLU A 6 0.596 -29.922 -5.859 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA GLU A 6 0.800 -31.222 -6.494 1.00 0.00 C
|
| 42 |
+
ATOM 41 C GLU A 6 1.994 -31.951 -5.884 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB GLU A 6 0.998 -31.058 -8.003 1.00 0.00 C
|
| 44 |
+
ATOM 43 O GLU A 6 1.928 -33.155 -5.627 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG GLU A 6 1.192 -32.373 -8.744 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD GLU A 6 1.406 -32.194 -10.238 1.00 0.00 C
|
| 47 |
+
ATOM 46 OE1 GLU A 6 0.494 -31.679 -10.925 1.00 0.00 O
|
| 48 |
+
ATOM 47 OE2 GLU A 6 2.493 -32.572 -10.726 1.00 0.00 O
|
| 49 |
+
ATOM 48 N LYS A 7 3.123 -31.190 -5.762 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA LYS A 7 4.383 -31.782 -5.322 1.00 0.00 C
|
| 51 |
+
ATOM 50 C LYS A 7 5.269 -30.744 -4.638 1.00 0.00 C
|
| 52 |
+
ATOM 51 CB LYS A 7 5.126 -32.405 -6.505 1.00 0.00 C
|
| 53 |
+
ATOM 52 O LYS A 7 5.226 -29.561 -4.979 1.00 0.00 O
|
| 54 |
+
ATOM 53 CG LYS A 7 6.268 -33.327 -6.103 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD LYS A 7 6.879 -34.020 -7.314 1.00 0.00 C
|
| 56 |
+
ATOM 55 CE LYS A 7 7.924 -35.048 -6.903 1.00 0.00 C
|
| 57 |
+
ATOM 56 NZ LYS A 7 8.498 -35.757 -8.085 1.00 0.00 N
|
| 58 |
+
ATOM 57 N VAL A 8 6.012 -31.185 -3.598 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA VAL A 8 7.087 -30.404 -2.997 1.00 0.00 C
|
| 60 |
+
ATOM 59 C VAL A 8 8.411 -30.736 -3.681 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB VAL A 8 7.194 -30.659 -1.477 1.00 0.00 C
|
| 62 |
+
ATOM 61 O VAL A 8 8.814 -31.900 -3.737 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG1 VAL A 8 8.284 -29.786 -0.857 1.00 0.00 C
|
| 64 |
+
ATOM 63 CG2 VAL A 8 5.850 -30.403 -0.798 1.00 0.00 C
|
| 65 |
+
ATOM 64 N LEU A 9 9.194 -29.728 -4.169 1.00 0.00 N
|
| 66 |
+
ATOM 65 CA LEU A 9 10.352 -29.949 -5.028 1.00 0.00 C
|
| 67 |
+
ATOM 66 C LEU A 9 11.647 -29.636 -4.286 1.00 0.00 C
|
| 68 |
+
ATOM 67 CB LEU A 9 10.253 -29.090 -6.292 1.00 0.00 C
|
| 69 |
+
ATOM 68 O LEU A 9 12.710 -30.154 -4.638 1.00 0.00 O
|
| 70 |
+
ATOM 69 CG LEU A 9 9.059 -29.365 -7.206 1.00 0.00 C
|
| 71 |
+
ATOM 70 CD1 LEU A 9 8.997 -28.329 -8.324 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD2 LEU A 9 9.139 -30.775 -7.782 1.00 0.00 C
|
| 73 |
+
ATOM 72 N ASP A 10 11.610 -28.733 -3.339 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA ASP A 10 12.812 -28.304 -2.631 1.00 0.00 C
|
| 75 |
+
ATOM 74 C ASP A 10 12.460 -27.670 -1.286 1.00 0.00 C
|
| 76 |
+
ATOM 75 CB ASP A 10 13.615 -27.319 -3.483 1.00 0.00 C
|
| 77 |
+
ATOM 76 O ASP A 10 11.295 -27.369 -1.022 1.00 0.00 O
|
| 78 |
+
ATOM 77 CG ASP A 10 15.098 -27.323 -3.154 1.00 0.00 C
|
| 79 |
+
ATOM 78 OD1 ASP A 10 15.499 -27.954 -2.153 1.00 0.00 O
|
| 80 |
+
ATOM 79 OD2 ASP A 10 15.871 -26.686 -3.901 1.00 0.00 O
|
| 81 |
+
ATOM 80 N ARG A 11 13.467 -27.475 -0.507 1.00 0.00 N
|
| 82 |
+
ATOM 81 CA ARG A 11 13.375 -26.864 0.815 1.00 0.00 C
|
| 83 |
+
ATOM 82 C ARG A 11 14.548 -25.923 1.066 1.00 0.00 C
|
| 84 |
+
ATOM 83 CB ARG A 11 13.324 -27.939 1.903 1.00 0.00 C
|
| 85 |
+
ATOM 84 O ARG A 11 15.677 -26.207 0.661 1.00 0.00 O
|
| 86 |
+
ATOM 85 CG ARG A 11 13.198 -27.384 3.313 1.00 0.00 C
|
| 87 |
+
ATOM 86 CD ARG A 11 13.212 -28.491 4.358 1.00 0.00 C
|
| 88 |
+
ATOM 87 NE ARG A 11 13.091 -27.956 5.711 1.00 0.00 N
|
| 89 |
+
ATOM 88 NH1 ARG A 11 15.365 -27.743 6.053 1.00 0.00 N
|
| 90 |
+
ATOM 89 NH2 ARG A 11 13.892 -27.136 7.701 1.00 0.00 N
|
| 91 |
+
ATOM 90 CZ ARG A 11 14.117 -27.613 6.485 1.00 0.00 C
|
| 92 |
+
ATOM 91 N ARG A 12 14.307 -24.788 1.671 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA ARG A 12 15.375 -23.872 2.055 1.00 0.00 C
|
| 94 |
+
ATOM 93 C ARG A 12 15.020 -23.121 3.334 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB ARG A 12 15.665 -22.879 0.928 1.00 0.00 C
|
| 96 |
+
ATOM 95 O ARG A 12 13.850 -23.064 3.722 1.00 0.00 O
|
| 97 |
+
ATOM 96 CG ARG A 12 14.582 -21.828 0.739 1.00 0.00 C
|
| 98 |
+
ATOM 97 CD ARG A 12 14.827 -20.981 -0.502 1.00 0.00 C
|
| 99 |
+
ATOM 98 NE ARG A 12 13.821 -19.933 -0.646 1.00 0.00 N
|
| 100 |
+
ATOM 99 NH1 ARG A 12 14.473 -19.313 -2.774 1.00 0.00 N
|
| 101 |
+
ATOM 100 NH2 ARG A 12 12.728 -18.240 -1.747 1.00 0.00 N
|
| 102 |
+
ATOM 101 CZ ARG A 12 13.676 -19.164 -1.722 1.00 0.00 C
|
| 103 |
+
ATOM 102 N VAL A 13 16.009 -22.620 4.065 1.00 0.00 N
|
| 104 |
+
ATOM 103 CA VAL A 13 15.862 -21.747 5.225 1.00 0.00 C
|
| 105 |
+
ATOM 104 C VAL A 13 16.323 -20.335 4.872 1.00 0.00 C
|
| 106 |
+
ATOM 105 CB VAL A 13 16.657 -22.279 6.439 1.00 0.00 C
|
| 107 |
+
ATOM 106 O VAL A 13 17.470 -20.132 4.467 1.00 0.00 O
|
| 108 |
+
ATOM 107 CG1 VAL A 13 16.471 -21.364 7.649 1.00 0.00 C
|
| 109 |
+
ATOM 108 CG2 VAL A 13 16.228 -23.707 6.773 1.00 0.00 C
|
| 110 |
+
ATOM 109 N VAL A 14 15.389 -19.426 4.886 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA VAL A 14 15.677 -18.021 4.618 1.00 0.00 C
|
| 112 |
+
ATOM 111 C VAL A 14 15.344 -17.180 5.849 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB VAL A 14 14.892 -17.504 3.391 1.00 0.00 C
|
| 114 |
+
ATOM 113 O VAL A 14 14.187 -17.117 6.270 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG1 VAL A 14 15.206 -16.033 3.129 1.00 0.00 C
|
| 116 |
+
ATOM 115 CG2 VAL A 14 15.211 -18.350 2.160 1.00 0.00 C
|
| 117 |
+
ATOM 116 N LYS A 15 16.401 -16.550 6.442 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA LYS A 15 16.244 -15.733 7.642 1.00 0.00 C
|
| 119 |
+
ATOM 118 C LYS A 15 15.578 -16.525 8.763 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB LYS A 15 15.430 -14.476 7.333 1.00 0.00 C
|
| 121 |
+
ATOM 120 O LYS A 15 14.648 -16.037 9.407 1.00 0.00 O
|
| 122 |
+
ATOM 121 CG LYS A 15 16.098 -13.531 6.346 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD LYS A 15 15.264 -12.278 6.117 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE LYS A 15 15.907 -11.356 5.090 1.00 0.00 C
|
| 125 |
+
ATOM 124 NZ LYS A 15 15.033 -10.187 4.770 1.00 0.00 N
|
| 126 |
+
ATOM 125 N GLY A 16 15.942 -17.715 8.989 1.00 0.00 N
|
| 127 |
+
ATOM 126 CA GLY A 16 15.478 -18.544 10.090 1.00 0.00 C
|
| 128 |
+
ATOM 127 C GLY A 16 14.120 -19.170 9.834 1.00 0.00 C
|
| 129 |
+
ATOM 128 O GLY A 16 13.590 -19.885 10.687 1.00 0.00 O
|
| 130 |
+
ATOM 129 N LYS A 17 13.555 -18.858 8.629 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA LYS A 17 12.256 -19.430 8.285 1.00 0.00 C
|
| 132 |
+
ATOM 131 C LYS A 17 12.385 -20.444 7.152 1.00 0.00 C
|
| 133 |
+
ATOM 132 CB LYS A 17 11.271 -18.327 7.892 1.00 0.00 C
|
| 134 |
+
ATOM 133 O LYS A 17 13.154 -20.237 6.210 1.00 0.00 O
|
| 135 |
+
ATOM 134 CG LYS A 17 10.944 -17.359 9.019 1.00 0.00 C
|
| 136 |
+
ATOM 135 CD LYS A 17 9.885 -16.348 8.599 1.00 0.00 C
|
| 137 |
+
ATOM 136 CE LYS A 17 9.539 -15.395 9.735 1.00 0.00 C
|
| 138 |
+
ATOM 137 NZ LYS A 17 8.429 -14.468 9.360 1.00 0.00 N
|
| 139 |
+
ATOM 138 N VAL A 18 11.590 -21.465 7.291 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA VAL A 18 11.611 -22.534 6.297 1.00 0.00 C
|
| 141 |
+
ATOM 140 C VAL A 18 10.684 -22.179 5.137 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB VAL A 18 11.201 -23.890 6.912 1.00 0.00 C
|
| 143 |
+
ATOM 142 O VAL A 18 9.550 -21.743 5.352 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG1 VAL A 18 11.159 -24.978 5.841 1.00 0.00 C
|
| 145 |
+
ATOM 144 CG2 VAL A 18 12.161 -24.278 8.035 1.00 0.00 C
|
| 146 |
+
ATOM 145 N GLU A 19 11.156 -22.447 3.926 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA GLU A 19 10.367 -22.335 2.704 1.00 0.00 C
|
| 148 |
+
ATOM 147 C GLU A 19 10.488 -23.594 1.851 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB GLU A 19 10.798 -21.108 1.895 1.00 0.00 C
|
| 150 |
+
ATOM 149 O GLU A 19 11.509 -24.284 1.894 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG GLU A 19 10.599 -19.789 2.627 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD GLU A 19 10.944 -18.575 1.778 1.00 0.00 C
|
| 153 |
+
ATOM 152 OE1 GLU A 19 11.547 -18.744 0.694 1.00 0.00 O
|
| 154 |
+
ATOM 153 OE2 GLU A 19 10.610 -17.446 2.202 1.00 0.00 O
|
| 155 |
+
ATOM 154 N TYR A 20 9.403 -23.851 1.146 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA TYR A 20 9.375 -24.996 0.242 1.00 0.00 C
|
| 157 |
+
ATOM 156 C TYR A 20 9.090 -24.554 -1.188 1.00 0.00 C
|
| 158 |
+
ATOM 157 CB TYR A 20 8.322 -26.012 0.695 1.00 0.00 C
|
| 159 |
+
ATOM 158 O TYR A 20 8.296 -23.638 -1.415 1.00 0.00 O
|
| 160 |
+
ATOM 159 CG TYR A 20 8.644 -26.674 2.013 1.00 0.00 C
|
| 161 |
+
ATOM 160 CD1 TYR A 20 9.451 -27.809 2.065 1.00 0.00 C
|
| 162 |
+
ATOM 161 CD2 TYR A 20 8.143 -26.167 3.207 1.00 0.00 C
|
| 163 |
+
ATOM 162 CE1 TYR A 20 9.749 -28.423 3.277 1.00 0.00 C
|
| 164 |
+
ATOM 163 CE2 TYR A 20 8.434 -26.773 4.424 1.00 0.00 C
|
| 165 |
+
ATOM 164 OH TYR A 20 9.530 -28.504 5.651 1.00 0.00 O
|
| 166 |
+
ATOM 165 CZ TYR A 20 9.237 -27.899 4.449 1.00 0.00 C
|
| 167 |
+
ATOM 166 N LEU A 21 9.748 -25.122 -2.137 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA LEU A 21 9.399 -24.950 -3.542 1.00 0.00 C
|
| 169 |
+
ATOM 168 C LEU A 21 8.260 -25.883 -3.938 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB LEU A 21 10.617 -25.205 -4.433 1.00 0.00 C
|
| 171 |
+
ATOM 170 O LEU A 21 8.388 -27.105 -3.831 1.00 0.00 O
|
| 172 |
+
ATOM 171 CG LEU A 21 10.430 -24.945 -5.929 1.00 0.00 C
|
| 173 |
+
ATOM 172 CD1 LEU A 21 10.096 -23.477 -6.174 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 LEU A 21 11.680 -25.350 -6.703 1.00 0.00 C
|
| 175 |
+
ATOM 174 N LEU A 22 7.261 -25.302 -4.478 1.00 0.00 N
|
| 176 |
+
ATOM 175 CA LEU A 22 6.042 -26.069 -4.711 1.00 0.00 C
|
| 177 |
+
ATOM 176 C LEU A 22 5.701 -26.110 -6.197 1.00 0.00 C
|
| 178 |
+
ATOM 177 CB LEU A 22 4.873 -25.470 -3.924 1.00 0.00 C
|
| 179 |
+
ATOM 178 O LEU A 22 5.834 -25.105 -6.897 1.00 0.00 O
|
| 180 |
+
ATOM 179 CG LEU A 22 5.058 -25.369 -2.408 1.00 0.00 C
|
| 181 |
+
ATOM 180 CD1 LEU A 22 3.847 -24.696 -1.771 1.00 0.00 C
|
| 182 |
+
ATOM 181 CD2 LEU A 22 5.288 -26.750 -1.804 1.00 0.00 C
|
| 183 |
+
ATOM 182 N LYS A 23 5.286 -27.229 -6.626 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LYS A 23 4.601 -27.401 -7.904 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LYS A 23 3.086 -27.412 -7.718 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LYS A 23 5.054 -28.692 -8.587 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LYS A 23 2.558 -28.198 -6.929 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LYS A 23 4.340 -28.983 -9.898 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD LYS A 23 5.068 -30.047 -10.708 1.00 0.00 C
|
| 190 |
+
ATOM 189 CE LYS A 23 4.342 -30.355 -12.010 1.00 0.00 C
|
| 191 |
+
ATOM 190 NZ LYS A 23 4.388 -29.201 -12.956 1.00 0.00 N
|
| 192 |
+
ATOM 191 N TRP A 24 2.448 -26.640 -8.461 1.00 0.00 N
|
| 193 |
+
ATOM 192 CA TRP A 24 1.010 -26.458 -8.290 1.00 0.00 C
|
| 194 |
+
ATOM 193 C TRP A 24 0.231 -27.334 -9.265 1.00 0.00 C
|
| 195 |
+
ATOM 194 CB TRP A 24 0.626 -24.989 -8.485 1.00 0.00 C
|
| 196 |
+
ATOM 195 O TRP A 24 0.669 -27.556 -10.396 1.00 0.00 O
|
| 197 |
+
ATOM 196 CG TRP A 24 1.372 -24.040 -7.595 1.00 0.00 C
|
| 198 |
+
ATOM 197 CD1 TRP A 24 2.469 -23.294 -7.922 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD2 TRP A 24 1.075 -23.742 -6.228 1.00 0.00 C
|
| 200 |
+
ATOM 199 CE2 TRP A 24 2.035 -22.804 -5.787 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE3 TRP A 24 0.089 -24.176 -5.332 1.00 0.00 C
|
| 202 |
+
ATOM 201 NE1 TRP A 24 2.873 -22.547 -6.838 1.00 0.00 N
|
| 203 |
+
ATOM 202 CH2 TRP A 24 1.062 -22.733 -3.631 1.00 0.00 C
|
| 204 |
+
ATOM 203 CZ2 TRP A 24 2.037 -22.292 -4.487 1.00 0.00 C
|
| 205 |
+
ATOM 204 CZ3 TRP A 24 0.093 -23.665 -4.038 1.00 0.00 C
|
| 206 |
+
ATOM 205 N LYS A 25 -0.947 -27.804 -8.800 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA LYS A 25 -1.811 -28.590 -9.675 1.00 0.00 C
|
| 208 |
+
ATOM 207 C LYS A 25 -2.284 -27.763 -10.867 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB LYS A 25 -3.015 -29.129 -8.900 1.00 0.00 C
|
| 210 |
+
ATOM 209 O LYS A 25 -2.849 -26.681 -10.694 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG LYS A 25 -3.828 -30.165 -9.661 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD LYS A 25 -4.852 -30.843 -8.761 1.00 0.00 C
|
| 213 |
+
ATOM 212 CE LYS A 25 -5.600 -31.947 -9.496 1.00 0.00 C
|
| 214 |
+
ATOM 213 NZ LYS A 25 -6.455 -32.748 -8.570 1.00 0.00 N
|
| 215 |
+
ATOM 214 N GLY A 26 -1.956 -28.290 -12.056 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA GLY A 26 -2.379 -27.615 -13.273 1.00 0.00 C
|
| 217 |
+
ATOM 216 C GLY A 26 -1.420 -26.525 -13.714 1.00 0.00 C
|
| 218 |
+
ATOM 217 O GLY A 26 -1.676 -25.825 -14.696 1.00 0.00 O
|
| 219 |
+
ATOM 218 N GLY A 27 -0.459 -26.322 -12.922 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA GLY A 27 0.518 -25.307 -13.285 1.00 0.00 C
|
| 221 |
+
ATOM 220 C GLY A 27 1.746 -25.878 -13.969 1.00 0.00 C
|
| 222 |
+
ATOM 221 O GLY A 27 2.059 -27.060 -13.809 1.00 0.00 O
|
| 223 |
+
ATOM 222 N SER A 28 2.427 -25.058 -14.734 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA SER A 28 3.705 -25.427 -15.337 1.00 0.00 C
|
| 225 |
+
ATOM 224 C SER A 28 4.859 -25.205 -14.365 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB SER A 28 3.944 -24.625 -16.617 1.00 0.00 C
|
| 227 |
+
ATOM 226 O SER A 28 4.664 -24.663 -13.275 1.00 0.00 O
|
| 228 |
+
ATOM 227 OG SER A 28 4.265 -23.277 -16.314 1.00 0.00 O
|
| 229 |
+
ATOM 228 N ASP A 29 5.996 -25.703 -14.714 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA ASP A 29 7.202 -25.532 -13.910 1.00 0.00 C
|
| 231 |
+
ATOM 230 C ASP A 29 7.490 -24.055 -13.657 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB ASP A 29 8.401 -26.193 -14.595 1.00 0.00 C
|
| 233 |
+
ATOM 232 O ASP A 29 8.051 -23.694 -12.621 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG ASP A 29 8.368 -27.709 -14.516 1.00 0.00 C
|
| 235 |
+
ATOM 234 OD1 ASP A 29 7.543 -28.262 -13.757 1.00 0.00 O
|
| 236 |
+
ATOM 235 OD2 ASP A 29 9.176 -28.356 -15.217 1.00 0.00 O
|
| 237 |
+
ATOM 236 N GLU A 30 7.074 -23.197 -14.630 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA GLU A 30 7.299 -21.761 -14.491 1.00 0.00 C
|
| 239 |
+
ATOM 238 C GLU A 30 6.460 -21.179 -13.356 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB GLU A 30 6.985 -21.038 -15.802 1.00 0.00 C
|
| 241 |
+
ATOM 240 O GLU A 30 6.752 -20.089 -12.858 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG GLU A 30 7.954 -21.361 -16.930 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD GLU A 30 7.531 -20.779 -18.270 1.00 0.00 C
|
| 244 |
+
ATOM 243 OE1 GLU A 30 6.602 -19.941 -18.301 1.00 0.00 O
|
| 245 |
+
ATOM 244 OE2 GLU A 30 8.133 -21.165 -19.297 1.00 0.00 O
|
| 246 |
+
ATOM 245 N ASP A 31 5.493 -21.950 -12.983 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA ASP A 31 4.571 -21.451 -11.967 1.00 0.00 C
|
| 248 |
+
ATOM 247 C ASP A 31 4.997 -21.899 -10.571 1.00 0.00 C
|
| 249 |
+
ATOM 248 CB ASP A 31 3.145 -21.922 -12.258 1.00 0.00 C
|
| 250 |
+
ATOM 249 O ASP A 31 4.336 -21.578 -9.582 1.00 0.00 O
|
| 251 |
+
ATOM 250 CG ASP A 31 2.552 -21.283 -13.502 1.00 0.00 C
|
| 252 |
+
ATOM 251 OD1 ASP A 31 2.828 -20.094 -13.768 1.00 0.00 O
|
| 253 |
+
ATOM 252 OD2 ASP A 31 1.799 -21.976 -14.222 1.00 0.00 O
|
| 254 |
+
ATOM 253 N ASN A 32 6.046 -22.709 -10.523 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA ASN A 32 6.536 -23.132 -9.216 1.00 0.00 C
|
| 256 |
+
ATOM 255 C ASN A 32 6.925 -21.937 -8.349 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB ASN A 32 7.725 -24.084 -9.371 1.00 0.00 C
|
| 258 |
+
ATOM 257 O ASN A 32 7.482 -20.958 -8.849 1.00 0.00 O
|
| 259 |
+
ATOM 258 CG ASN A 32 7.345 -25.386 -10.048 1.00 0.00 C
|
| 260 |
+
ATOM 259 ND2 ASN A 32 8.346 -26.150 -10.469 1.00 0.00 N
|
| 261 |
+
ATOM 260 OD1 ASN A 32 6.161 -25.702 -10.193 1.00 0.00 O
|
| 262 |
+
ATOM 261 N THR A 33 6.650 -21.994 -7.138 1.00 0.00 N
|
| 263 |
+
ATOM 262 CA THR A 33 6.991 -20.880 -6.261 1.00 0.00 C
|
| 264 |
+
ATOM 263 C THR A 33 7.496 -21.386 -4.914 1.00 0.00 C
|
| 265 |
+
ATOM 264 CB THR A 33 5.781 -19.951 -6.043 1.00 0.00 C
|
| 266 |
+
ATOM 265 O THR A 33 7.155 -22.495 -4.495 1.00 0.00 O
|
| 267 |
+
ATOM 266 CG2 THR A 33 5.248 -19.421 -7.370 1.00 0.00 C
|
| 268 |
+
ATOM 267 OG1 THR A 33 4.741 -20.679 -5.378 1.00 0.00 O
|
| 269 |
+
ATOM 268 N TRP A 34 8.325 -20.622 -4.319 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA TRP A 34 8.753 -20.796 -2.935 1.00 0.00 C
|
| 271 |
+
ATOM 270 C TRP A 34 7.705 -20.255 -1.969 1.00 0.00 C
|
| 272 |
+
ATOM 271 CB TRP A 34 10.095 -20.098 -2.696 1.00 0.00 C
|
| 273 |
+
ATOM 272 O TRP A 34 7.306 -19.091 -2.063 1.00 0.00 O
|
| 274 |
+
ATOM 273 CG TRP A 34 11.239 -20.703 -3.453 1.00 0.00 C
|
| 275 |
+
ATOM 274 CD1 TRP A 34 11.751 -20.281 -4.650 1.00 0.00 C
|
| 276 |
+
ATOM 275 CD2 TRP A 34 12.012 -21.843 -3.067 1.00 0.00 C
|
| 277 |
+
ATOM 276 CE2 TRP A 34 12.976 -22.057 -4.076 1.00 0.00 C
|
| 278 |
+
ATOM 277 CE3 TRP A 34 11.983 -22.707 -1.963 1.00 0.00 C
|
| 279 |
+
ATOM 278 NE1 TRP A 34 12.795 -21.091 -5.030 1.00 0.00 N
|
| 280 |
+
ATOM 279 CH2 TRP A 34 13.853 -23.929 -2.924 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ2 TRP A 34 13.904 -23.099 -4.015 1.00 0.00 C
|
| 282 |
+
ATOM 281 CZ3 TRP A 34 12.906 -23.743 -1.904 1.00 0.00 C
|
| 283 |
+
ATOM 282 N GLU A 35 7.307 -20.964 -1.116 1.00 0.00 N
|
| 284 |
+
ATOM 283 CA GLU A 35 6.275 -20.568 -0.162 1.00 0.00 C
|
| 285 |
+
ATOM 284 C GLU A 35 6.730 -20.809 1.274 1.00 0.00 C
|
| 286 |
+
ATOM 285 CB GLU A 35 4.972 -21.324 -0.435 1.00 0.00 C
|
| 287 |
+
ATOM 286 O GLU A 35 7.319 -21.847 1.579 1.00 0.00 O
|
| 288 |
+
ATOM 287 CG GLU A 35 4.388 -21.065 -1.816 1.00 0.00 C
|
| 289 |
+
ATOM 288 CD GLU A 35 3.911 -19.634 -2.007 1.00 0.00 C
|
| 290 |
+
ATOM 289 OE1 GLU A 35 3.559 -18.973 -1.004 1.00 0.00 O
|
| 291 |
+
ATOM 290 OE2 GLU A 35 3.889 -19.171 -3.169 1.00 0.00 O
|
| 292 |
+
ATOM 291 N PRO A 36 6.435 -19.847 2.252 1.00 0.00 N
|
| 293 |
+
ATOM 292 CA PRO A 36 6.713 -20.083 3.671 1.00 0.00 C
|
| 294 |
+
ATOM 293 C PRO A 36 5.903 -21.243 4.246 1.00 0.00 C
|
| 295 |
+
ATOM 294 CB PRO A 36 6.318 -18.759 4.332 1.00 0.00 C
|
| 296 |
+
ATOM 295 O PRO A 36 4.736 -21.422 3.890 1.00 0.00 O
|
| 297 |
+
ATOM 296 CG PRO A 36 6.151 -17.800 3.199 1.00 0.00 C
|
| 298 |
+
ATOM 297 CD PRO A 36 5.881 -18.584 1.946 1.00 0.00 C
|
| 299 |
+
ATOM 298 N GLU A 37 6.530 -22.037 5.048 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA GLU A 37 5.918 -23.222 5.641 1.00 0.00 C
|
| 301 |
+
ATOM 300 C GLU A 37 4.613 -22.873 6.352 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB GLU A 37 6.884 -23.896 6.619 1.00 0.00 C
|
| 303 |
+
ATOM 302 O GLU A 37 3.658 -23.653 6.326 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG GLU A 37 6.354 -25.192 7.214 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD GLU A 37 7.383 -25.931 8.055 1.00 0.00 C
|
| 306 |
+
ATOM 305 OE1 GLU A 37 7.992 -25.309 8.954 1.00 0.00 O
|
| 307 |
+
ATOM 306 OE2 GLU A 37 7.582 -27.142 7.811 1.00 0.00 O
|
| 308 |
+
ATOM 307 N GLU A 38 4.482 -21.687 6.941 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA GLU A 38 3.316 -21.244 7.699 1.00 0.00 C
|
| 310 |
+
ATOM 309 C GLU A 38 2.097 -21.084 6.796 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB GLU A 38 3.612 -19.927 8.421 1.00 0.00 C
|
| 312 |
+
ATOM 311 O GLU A 38 0.960 -21.087 7.272 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG GLU A 38 4.013 -18.792 7.490 1.00 0.00 C
|
| 314 |
+
ATOM 313 CD GLU A 38 4.434 -17.532 8.227 1.00 0.00 C
|
| 315 |
+
ATOM 314 OE1 GLU A 38 4.774 -17.616 9.429 1.00 0.00 O
|
| 316 |
+
ATOM 315 OE2 GLU A 38 4.424 -16.450 7.598 1.00 0.00 O
|
| 317 |
+
ATOM 316 N ASN A 39 2.307 -20.990 5.460 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA ASN A 39 1.195 -20.791 4.536 1.00 0.00 C
|
| 319 |
+
ATOM 318 C ASN A 39 0.683 -22.118 3.982 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB ASN A 39 1.608 -19.863 3.391 1.00 0.00 C
|
| 321 |
+
ATOM 320 O ASN A 39 -0.276 -22.144 3.210 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG ASN A 39 1.707 -18.413 3.823 1.00 0.00 C
|
| 323 |
+
ATOM 322 ND2 ASN A 39 2.306 -17.582 2.977 1.00 0.00 N
|
| 324 |
+
ATOM 323 OD1 ASN A 39 1.248 -18.043 4.906 1.00 0.00 O
|
| 325 |
+
ATOM 324 N LEU A 40 1.356 -23.203 4.363 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA LEU A 40 1.079 -24.470 3.695 1.00 0.00 C
|
| 327 |
+
ATOM 326 C LEU A 40 0.183 -25.355 4.556 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB LEU A 40 2.385 -25.204 3.376 1.00 0.00 C
|
| 329 |
+
ATOM 328 O LEU A 40 0.330 -25.391 5.780 1.00 0.00 O
|
| 330 |
+
ATOM 329 CG LEU A 40 3.372 -24.468 2.469 1.00 0.00 C
|
| 331 |
+
ATOM 330 CD1 LEU A 40 4.627 -25.308 2.261 1.00 0.00 C
|
| 332 |
+
ATOM 331 CD2 LEU A 40 2.720 -24.131 1.132 1.00 0.00 C
|
| 333 |
+
ATOM 332 N ASP A 41 -0.761 -26.017 3.941 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA ASP A 41 -1.622 -27.029 4.546 1.00 0.00 C
|
| 335 |
+
ATOM 334 C ASP A 41 -1.508 -28.360 3.806 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB ASP A 41 -3.077 -26.558 4.559 1.00 0.00 C
|
| 337 |
+
ATOM 336 O ASP A 41 -2.517 -28.941 3.403 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG ASP A 41 -3.973 -27.425 5.424 1.00 0.00 C
|
| 339 |
+
ATOM 338 OD1 ASP A 41 -3.456 -28.166 6.289 1.00 0.00 O
|
| 340 |
+
ATOM 339 OD2 ASP A 41 -5.209 -27.371 5.239 1.00 0.00 O
|
| 341 |
+
ATOM 340 N CYS A 42 -0.321 -28.876 3.635 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA CYS A 42 -0.073 -30.130 2.934 1.00 0.00 C
|
| 343 |
+
ATOM 342 C CYS A 42 1.013 -30.939 3.630 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB CYS A 42 0.327 -29.862 1.482 1.00 0.00 C
|
| 345 |
+
ATOM 344 O CYS A 42 2.073 -31.189 3.053 1.00 0.00 O
|
| 346 |
+
ATOM 345 SG CYS A 42 1.721 -28.728 1.310 1.00 0.00 S
|
| 347 |
+
ATOM 346 N PRO A 43 0.740 -31.211 4.939 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 43 1.776 -31.878 5.732 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 43 2.190 -33.226 5.146 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 43 1.114 -32.057 7.100 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 43 3.350 -33.628 5.272 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 43 -0.354 -31.987 6.826 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 43 -0.584 -31.020 5.700 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 44 1.302 -33.977 4.441 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 44 1.644 -35.263 3.838 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 44 2.665 -35.090 2.716 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 44 0.387 -35.955 3.304 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 44 3.601 -35.881 2.595 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 44 -0.537 -36.439 4.408 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 44 -0.069 -36.647 5.549 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 44 -1.743 -36.617 4.134 1.00 0.00 O
|
| 362 |
+
ATOM 361 N LEU A 45 2.506 -34.122 1.910 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA LEU A 45 3.438 -33.872 0.816 1.00 0.00 C
|
| 364 |
+
ATOM 363 C LEU A 45 4.804 -33.452 1.350 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB LEU A 45 2.889 -32.792 -0.119 1.00 0.00 C
|
| 366 |
+
ATOM 365 O LEU A 45 5.837 -33.867 0.819 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG LEU A 45 1.626 -33.153 -0.905 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 LEU A 45 1.191 -31.980 -1.776 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 LEU A 45 1.862 -34.398 -1.753 1.00 0.00 C
|
| 370 |
+
ATOM 369 N ILE A 46 4.771 -32.607 2.415 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA ILE A 46 6.013 -32.178 3.048 1.00 0.00 C
|
| 372 |
+
ATOM 371 C ILE A 46 6.739 -33.387 3.632 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB ILE A 46 5.750 -31.127 4.151 1.00 0.00 C
|
| 374 |
+
ATOM 373 O ILE A 46 7.946 -33.548 3.435 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG1 ILE A 46 5.336 -29.791 3.526 1.00 0.00 C
|
| 376 |
+
ATOM 375 CG2 ILE A 46 6.987 -30.956 5.039 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD1 ILE A 46 4.914 -28.737 4.541 1.00 0.00 C
|
| 378 |
+
ATOM 377 N ALA A 47 5.986 -34.247 4.340 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA ALA A 47 6.580 -35.448 4.920 1.00 0.00 C
|
| 380 |
+
ATOM 379 C ALA A 47 7.172 -36.345 3.836 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB ALA A 47 5.541 -36.216 5.732 1.00 0.00 C
|
| 382 |
+
ATOM 381 O ALA A 47 8.273 -36.877 3.995 1.00 0.00 O
|
| 383 |
+
ATOM 382 N GLU A 48 6.497 -36.557 2.764 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA GLU A 48 6.984 -37.353 1.641 1.00 0.00 C
|
| 385 |
+
ATOM 384 C GLU A 48 8.292 -36.788 1.092 1.00 0.00 C
|
| 386 |
+
ATOM 385 CB GLU A 48 5.932 -37.420 0.532 1.00 0.00 C
|
| 387 |
+
ATOM 386 O GLU A 48 9.234 -37.537 0.825 1.00 0.00 O
|
| 388 |
+
ATOM 387 CG GLU A 48 6.336 -38.293 -0.647 1.00 0.00 C
|
| 389 |
+
ATOM 388 CD GLU A 48 5.306 -38.306 -1.765 1.00 0.00 C
|
| 390 |
+
ATOM 389 OE1 GLU A 48 4.193 -37.767 -1.571 1.00 0.00 O
|
| 391 |
+
ATOM 390 OE2 GLU A 48 5.614 -38.861 -2.843 1.00 0.00 O
|
| 392 |
+
ATOM 391 N PHE A 49 8.304 -35.562 0.913 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 49 9.505 -34.907 0.411 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 49 10.680 -35.130 1.356 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 49 9.262 -33.406 0.222 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 49 11.774 -35.494 0.920 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 49 10.513 -32.616 -0.047 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 49 11.098 -32.620 -1.307 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 49 11.107 -31.868 0.962 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 49 12.257 -31.891 -1.559 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 49 12.266 -31.136 0.718 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 49 12.839 -31.150 -0.543 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LEU A 50 10.475 -34.865 2.678 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LEU A 50 11.546 -34.995 3.659 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LEU A 50 12.049 -36.433 3.728 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LEU A 50 11.067 -34.542 5.040 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LEU A 50 13.252 -36.670 3.853 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LEU A 50 10.773 -33.050 5.202 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD1 LEU A 50 10.137 -32.779 6.560 1.00 0.00 C
|
| 410 |
+
ATOM 409 CD2 LEU A 50 12.047 -32.232 5.028 1.00 0.00 C
|
| 411 |
+
ATOM 410 N GLN A 51 11.140 -37.337 3.545 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLN A 51 11.545 -38.738 3.529 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLN A 51 12.394 -39.052 2.300 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLN A 51 10.320 -39.653 3.568 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLN A 51 13.354 -39.821 2.382 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLN A 51 10.659 -41.129 3.730 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLN A 51 9.428 -41.998 3.903 1.00 0.00 C
|
| 418 |
+
ATOM 417 NE2 GLN A 51 9.640 -43.267 4.235 1.00 0.00 N
|
| 419 |
+
ATOM 418 OE1 GLN A 51 8.295 -41.533 3.739 1.00 0.00 O
|
| 420 |
+
ATOM 419 N SER A 52 12.055 -38.506 1.202 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA SER A 52 12.791 -38.746 -0.035 1.00 0.00 C
|
| 422 |
+
ATOM 421 C SER A 52 14.209 -38.190 0.050 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB SER A 52 12.060 -38.120 -1.224 1.00 0.00 C
|
| 424 |
+
ATOM 423 O SER A 52 15.093 -38.614 -0.697 1.00 0.00 O
|
| 425 |
+
ATOM 424 OG SER A 52 12.237 -36.714 -1.239 1.00 0.00 O
|
| 426 |
+
ATOM 425 N GLN A 53 14.406 -37.153 0.843 1.00 0.00 N
|
| 427 |
+
ATOM 426 CA GLN A 53 15.716 -36.528 0.985 1.00 0.00 C
|
| 428 |
+
ATOM 427 C GLN A 53 16.622 -37.348 1.900 1.00 0.00 C
|
| 429 |
+
ATOM 428 CB GLN A 53 15.577 -35.103 1.523 1.00 0.00 C
|
| 430 |
+
ATOM 429 O GLN A 53 17.781 -36.991 2.118 1.00 0.00 O
|
| 431 |
+
ATOM 430 CG GLN A 53 14.837 -34.161 0.585 1.00 0.00 C
|
| 432 |
+
ATOM 431 CD GLN A 53 15.497 -34.048 -0.777 1.00 0.00 C
|
| 433 |
+
ATOM 432 NE2 GLN A 53 14.734 -34.314 -1.831 1.00 0.00 N
|
| 434 |
+
ATOM 433 OE1 GLN A 53 16.684 -33.721 -0.879 1.00 0.00 O
|
| 435 |
+
ATOM 434 N LYS A 54 16.072 -38.309 2.478 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA LYS A 54 16.878 -39.151 3.358 1.00 0.00 C
|
| 437 |
+
ATOM 436 C LYS A 54 17.546 -40.280 2.580 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB LYS A 54 16.018 -39.726 4.484 1.00 0.00 C
|
| 439 |
+
ATOM 438 O LYS A 54 18.701 -40.622 2.841 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG LYS A 54 15.496 -38.683 5.461 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD LYS A 54 14.588 -39.306 6.513 1.00 0.00 C
|
| 442 |
+
ATOM 441 CE LYS A 54 14.037 -38.257 7.469 1.00 0.00 C
|
| 443 |
+
ATOM 442 NZ LYS A 54 13.114 -38.858 8.479 1.00 0.00 N
|
| 444 |
+
ATOM 443 OXT LYS A 54 16.529 -40.392 1.958 1.00 0.00 O
|
| 445 |
+
TER 444 LYS A 54
|
| 446 |
+
END
|
6d08/6d08_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,868 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N GLY A 1 -4.632 -16.500 -2.852 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -5.652 -17.513 -2.646 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -5.078 -18.862 -2.265 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 -3.862 -19.005 -2.132 1.00 0.00 O
|
| 6 |
+
ATOM 5 H GLY A 1 -4.833 -15.775 -2.376 1.00 0.00 H
|
| 7 |
+
ATOM 6 H2 GLY A 1 -3.842 -16.816 -2.591 1.00 0.00 H
|
| 8 |
+
ATOM 7 H3 GLY A 1 -4.595 -16.287 -3.715 1.00 0.00 H
|
| 9 |
+
ATOM 8 HA2 GLY A 1 -6.259 -17.217 -1.950 1.00 0.00 H
|
| 10 |
+
ATOM 9 HA3 GLY A 1 -6.176 -17.607 -3.457 1.00 0.00 H
|
| 11 |
+
ATOM 10 N GLU A 2 -5.952 -19.851 -2.090 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 -5.559 -21.209 -1.731 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 -5.719 -22.123 -2.939 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLU A 2 -6.814 -22.230 -3.504 1.00 0.00 O
|
| 15 |
+
ATOM 14 CB GLU A 2 -6.382 -21.727 -0.552 1.00 0.00 C
|
| 16 |
+
ATOM 15 CG GLU A 2 -5.765 -21.419 0.801 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 -6.389 -22.230 1.915 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 -7.600 -22.058 2.161 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 -5.675 -23.053 2.529 1.00 0.00 O
|
| 20 |
+
ATOM 19 H GLU A 2 -6.801 -19.749 -2.178 1.00 0.00 H
|
| 21 |
+
ATOM 20 HA GLU A 2 -4.628 -21.201 -1.458 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB2 GLU A 2 -7.270 -21.337 -0.591 1.00 0.00 H
|
| 23 |
+
ATOM 22 HB3 GLU A 2 -6.490 -22.687 -0.639 1.00 0.00 H
|
| 24 |
+
ATOM 23 HG2 GLU A 2 -4.812 -21.598 0.768 1.00 0.00 H
|
| 25 |
+
ATOM 24 HG3 GLU A 2 -5.869 -20.474 0.994 1.00 0.00 H
|
| 26 |
+
ATOM 25 N PHE A 3 -4.632 -22.787 -3.322 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA PHE A 3 -4.605 -23.683 -4.466 1.00 0.00 C
|
| 28 |
+
ATOM 27 C PHE A 3 -4.179 -25.074 -4.016 1.00 0.00 C
|
| 29 |
+
ATOM 28 O PHE A 3 -3.591 -25.249 -2.946 1.00 0.00 O
|
| 30 |
+
ATOM 29 CB PHE A 3 -3.644 -23.178 -5.550 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG PHE A 3 -3.967 -21.802 -6.057 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD1 PHE A 3 -3.628 -20.678 -5.319 1.00 0.00 C
|
| 33 |
+
ATOM 32 CD2 PHE A 3 -4.596 -21.630 -7.278 1.00 0.00 C
|
| 34 |
+
ATOM 33 CE1 PHE A 3 -3.921 -19.412 -5.785 1.00 0.00 C
|
| 35 |
+
ATOM 34 CE2 PHE A 3 -4.889 -20.365 -7.750 1.00 0.00 C
|
| 36 |
+
ATOM 35 CZ PHE A 3 -4.551 -19.256 -7.002 1.00 0.00 C
|
| 37 |
+
ATOM 36 H PHE A 3 -3.877 -22.726 -2.915 1.00 0.00 H
|
| 38 |
+
ATOM 37 HA PHE A 3 -5.498 -23.715 -4.844 1.00 0.00 H
|
| 39 |
+
ATOM 38 HB2 PHE A 3 -2.741 -23.179 -5.195 1.00 0.00 H
|
| 40 |
+
ATOM 39 HB3 PHE A 3 -3.656 -23.799 -6.295 1.00 0.00 H
|
| 41 |
+
ATOM 40 HD1 PHE A 3 -3.198 -20.778 -4.500 1.00 0.00 H
|
| 42 |
+
ATOM 41 HD2 PHE A 3 -4.824 -22.375 -7.786 1.00 0.00 H
|
| 43 |
+
ATOM 42 HE1 PHE A 3 -3.694 -18.665 -5.279 1.00 0.00 H
|
| 44 |
+
ATOM 43 HE2 PHE A 3 -5.314 -20.261 -8.571 1.00 0.00 H
|
| 45 |
+
ATOM 44 HZ PHE A 3 -4.748 -18.404 -7.318 1.00 0.00 H
|
| 46 |
+
ATOM 45 N VAL A 4 -4.484 -26.066 -4.845 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA VAL A 4 -4.067 -27.436 -4.574 1.00 0.00 C
|
| 48 |
+
ATOM 47 C VAL A 4 -2.600 -27.589 -4.954 1.00 0.00 C
|
| 49 |
+
ATOM 48 O VAL A 4 -2.153 -27.078 -5.987 1.00 0.00 O
|
| 50 |
+
ATOM 49 CB VAL A 4 -4.953 -28.436 -5.338 1.00 0.00 C
|
| 51 |
+
ATOM 50 CG1 VAL A 4 -4.543 -29.865 -5.012 1.00 0.00 C
|
| 52 |
+
ATOM 51 CG2 VAL A 4 -6.424 -28.210 -5.014 1.00 0.00 C
|
| 53 |
+
ATOM 52 H VAL A 4 -4.933 -25.966 -5.572 1.00 0.00 H
|
| 54 |
+
ATOM 53 HA VAL A 4 -4.170 -27.628 -3.629 1.00 0.00 H
|
| 55 |
+
ATOM 54 HB VAL A 4 -4.829 -28.291 -6.289 1.00 0.00 H
|
| 56 |
+
ATOM 55 HG11 VAL A 4 -5.109 -30.484 -5.500 1.00 0.00 H
|
| 57 |
+
ATOM 56 HG12 VAL A 4 -3.618 -30.003 -5.269 1.00 0.00 H
|
| 58 |
+
ATOM 57 HG13 VAL A 4 -4.641 -30.021 -4.060 1.00 0.00 H
|
| 59 |
+
ATOM 58 HG21 VAL A 4 -6.965 -28.849 -5.504 1.00 0.00 H
|
| 60 |
+
ATOM 59 HG22 VAL A 4 -6.568 -28.328 -4.062 1.00 0.00 H
|
| 61 |
+
ATOM 60 HG23 VAL A 4 -6.677 -27.309 -5.269 1.00 0.00 H
|
| 62 |
+
ATOM 61 N VAL A 5 -1.842 -28.287 -4.113 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA VAL A 5 -0.416 -28.510 -4.333 1.00 0.00 C
|
| 64 |
+
ATOM 63 C VAL A 5 -0.208 -29.911 -4.881 1.00 0.00 C
|
| 65 |
+
ATOM 64 O VAL A 5 -0.846 -30.872 -4.431 1.00 0.00 O
|
| 66 |
+
ATOM 65 CB VAL A 5 0.389 -28.309 -3.035 1.00 0.00 C
|
| 67 |
+
ATOM 66 CG1 VAL A 5 1.879 -28.511 -3.288 1.00 0.00 C
|
| 68 |
+
ATOM 67 CG2 VAL A 5 0.128 -26.935 -2.464 1.00 0.00 C
|
| 69 |
+
ATOM 68 H VAL A 5 -2.143 -28.647 -3.393 1.00 0.00 H
|
| 70 |
+
ATOM 69 HA VAL A 5 -0.093 -27.860 -4.976 1.00 0.00 H
|
| 71 |
+
ATOM 70 HB VAL A 5 0.100 -28.972 -2.389 1.00 0.00 H
|
| 72 |
+
ATOM 71 HG11 VAL A 5 2.368 -28.381 -2.461 1.00 0.00 H
|
| 73 |
+
ATOM 72 HG12 VAL A 5 2.033 -29.411 -3.616 1.00 0.00 H
|
| 74 |
+
ATOM 73 HG13 VAL A 5 2.185 -27.870 -3.949 1.00 0.00 H
|
| 75 |
+
ATOM 74 HG21 VAL A 5 0.640 -26.821 -1.648 1.00 0.00 H
|
| 76 |
+
ATOM 75 HG22 VAL A 5 0.393 -26.261 -3.109 1.00 0.00 H
|
| 77 |
+
ATOM 76 HG23 VAL A 5 -0.817 -26.840 -2.268 1.00 0.00 H
|
| 78 |
+
ATOM 77 N GLU A 6 0.694 -30.029 -5.855 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA GLU A 6 1.042 -31.311 -6.449 1.00 0.00 C
|
| 80 |
+
ATOM 79 C GLU A 6 2.263 -31.956 -5.806 1.00 0.00 C
|
| 81 |
+
ATOM 80 O GLU A 6 2.261 -33.169 -5.570 1.00 0.00 O
|
| 82 |
+
ATOM 81 CB GLU A 6 1.286 -31.140 -7.949 1.00 0.00 C
|
| 83 |
+
ATOM 82 CG GLU A 6 1.242 -32.439 -8.726 1.00 0.00 C
|
| 84 |
+
ATOM 83 CD GLU A 6 1.099 -32.222 -10.216 1.00 0.00 C
|
| 85 |
+
ATOM 84 OE1 GLU A 6 1.797 -31.344 -10.764 1.00 0.00 O
|
| 86 |
+
ATOM 85 OE2 GLU A 6 0.271 -32.921 -10.835 1.00 0.00 O
|
| 87 |
+
ATOM 86 H GLU A 6 1.121 -29.362 -6.189 1.00 0.00 H
|
| 88 |
+
ATOM 87 HA GLU A 6 0.290 -31.904 -6.292 1.00 0.00 H
|
| 89 |
+
ATOM 88 HB2 GLU A 6 0.620 -30.534 -8.310 1.00 0.00 H
|
| 90 |
+
ATOM 89 HB3 GLU A 6 2.151 -30.722 -8.082 1.00 0.00 H
|
| 91 |
+
ATOM 90 HG2 GLU A 6 2.052 -32.943 -8.552 1.00 0.00 H
|
| 92 |
+
ATOM 91 HG3 GLU A 6 0.500 -32.977 -8.408 1.00 0.00 H
|
| 93 |
+
ATOM 92 N LYS A 7 3.301 -31.177 -5.501 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA LYS A 7 4.524 -31.738 -4.943 1.00 0.00 C
|
| 95 |
+
ATOM 94 C LYS A 7 5.338 -30.632 -4.288 1.00 0.00 C
|
| 96 |
+
ATOM 95 O LYS A 7 5.322 -29.482 -4.735 1.00 0.00 O
|
| 97 |
+
ATOM 96 CB LYS A 7 5.354 -32.439 -6.026 1.00 0.00 C
|
| 98 |
+
ATOM 97 CG LYS A 7 6.392 -33.415 -5.494 1.00 0.00 C
|
| 99 |
+
ATOM 98 CD LYS A 7 7.282 -33.932 -6.617 1.00 0.00 C
|
| 100 |
+
ATOM 99 CE LYS A 7 8.251 -34.990 -6.112 1.00 0.00 C
|
| 101 |
+
ATOM 100 NZ LYS A 7 9.266 -35.337 -7.146 1.00 0.00 N
|
| 102 |
+
ATOM 101 H LYS A 7 3.314 -30.324 -5.610 1.00 0.00 H
|
| 103 |
+
ATOM 102 HA LYS A 7 4.285 -32.401 -4.277 1.00 0.00 H
|
| 104 |
+
ATOM 103 HB2 LYS A 7 4.753 -32.916 -6.620 1.00 0.00 H
|
| 105 |
+
ATOM 104 HB3 LYS A 7 5.804 -31.765 -6.559 1.00 0.00 H
|
| 106 |
+
ATOM 105 HG2 LYS A 7 6.936 -32.978 -4.821 1.00 0.00 H
|
| 107 |
+
ATOM 106 HG3 LYS A 7 5.948 -34.160 -5.060 1.00 0.00 H
|
| 108 |
+
ATOM 107 HD2 LYS A 7 6.731 -34.305 -7.323 1.00 0.00 H
|
| 109 |
+
ATOM 108 HD3 LYS A 7 7.779 -33.194 -7.005 1.00 0.00 H
|
| 110 |
+
ATOM 109 HE2 LYS A 7 8.698 -34.667 -5.314 1.00 0.00 H
|
| 111 |
+
ATOM 110 HE3 LYS A 7 7.759 -35.787 -5.859 1.00 0.00 H
|
| 112 |
+
ATOM 111 HZ1 LYS A 7 10.037 -35.540 -6.750 1.00 0.00 H
|
| 113 |
+
ATOM 112 HZ2 LYS A 7 8.983 -36.037 -7.618 1.00 0.00 H
|
| 114 |
+
ATOM 113 HZ3 LYS A 7 9.386 -34.642 -7.689 1.00 0.00 H
|
| 115 |
+
ATOM 114 N VAL A 8 6.045 -30.993 -3.218 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA VAL A 8 7.013 -30.113 -2.573 1.00 0.00 C
|
| 117 |
+
ATOM 116 C VAL A 8 8.388 -30.440 -3.132 1.00 0.00 C
|
| 118 |
+
ATOM 117 O VAL A 8 8.820 -31.599 -3.098 1.00 0.00 O
|
| 119 |
+
ATOM 118 CB VAL A 8 6.988 -30.269 -1.043 1.00 0.00 C
|
| 120 |
+
ATOM 119 CG1 VAL A 8 8.057 -29.392 -0.407 1.00 0.00 C
|
| 121 |
+
ATOM 120 CG2 VAL A 8 5.607 -29.929 -0.492 1.00 0.00 C
|
| 122 |
+
ATOM 121 H VAL A 8 5.974 -31.764 -2.844 1.00 0.00 H
|
| 123 |
+
ATOM 122 HA VAL A 8 6.787 -29.188 -2.759 1.00 0.00 H
|
| 124 |
+
ATOM 123 HB VAL A 8 7.180 -31.194 -0.822 1.00 0.00 H
|
| 125 |
+
ATOM 124 HG11 VAL A 8 8.032 -29.498 0.557 1.00 0.00 H
|
| 126 |
+
ATOM 125 HG12 VAL A 8 8.930 -29.654 -0.738 1.00 0.00 H
|
| 127 |
+
ATOM 126 HG13 VAL A 8 7.891 -28.464 -0.634 1.00 0.00 H
|
| 128 |
+
ATOM 127 HG21 VAL A 8 5.609 -30.032 0.472 1.00 0.00 H
|
| 129 |
+
ATOM 128 HG22 VAL A 8 5.385 -29.012 -0.718 1.00 0.00 H
|
| 130 |
+
ATOM 129 HG23 VAL A 8 4.948 -30.526 -0.880 1.00 0.00 H
|
| 131 |
+
ATOM 130 N LEU A 9 9.079 -29.424 -3.646 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA LEU A 9 10.321 -29.639 -4.377 1.00 0.00 C
|
| 133 |
+
ATOM 132 C LEU A 9 11.576 -29.316 -3.579 1.00 0.00 C
|
| 134 |
+
ATOM 133 O LEU A 9 12.594 -29.990 -3.763 1.00 0.00 O
|
| 135 |
+
ATOM 134 CB LEU A 9 10.324 -28.807 -5.664 1.00 0.00 C
|
| 136 |
+
ATOM 135 CG LEU A 9 9.221 -29.101 -6.683 1.00 0.00 C
|
| 137 |
+
ATOM 136 CD1 LEU A 9 9.380 -28.213 -7.905 1.00 0.00 C
|
| 138 |
+
ATOM 137 CD2 LEU A 9 9.216 -30.569 -7.075 1.00 0.00 C
|
| 139 |
+
ATOM 138 H LEU A 9 8.842 -28.600 -3.581 1.00 0.00 H
|
| 140 |
+
ATOM 139 HA LEU A 9 10.348 -30.589 -4.573 1.00 0.00 H
|
| 141 |
+
ATOM 140 HB2 LEU A 9 10.265 -27.871 -5.418 1.00 0.00 H
|
| 142 |
+
ATOM 141 HB3 LEU A 9 11.180 -28.932 -6.102 1.00 0.00 H
|
| 143 |
+
ATOM 142 HG LEU A 9 8.366 -28.904 -6.270 1.00 0.00 H
|
| 144 |
+
ATOM 143 HD11 LEU A 9 8.675 -28.410 -8.542 1.00 0.00 H
|
| 145 |
+
ATOM 144 HD12 LEU A 9 9.324 -27.282 -7.638 1.00 0.00 H
|
| 146 |
+
ATOM 145 HD13 LEU A 9 10.243 -28.380 -8.316 1.00 0.00 H
|
| 147 |
+
ATOM 146 HD21 LEU A 9 8.510 -30.729 -7.720 1.00 0.00 H
|
| 148 |
+
ATOM 147 HD22 LEU A 9 10.072 -30.802 -7.468 1.00 0.00 H
|
| 149 |
+
ATOM 148 HD23 LEU A 9 9.064 -31.114 -6.287 1.00 0.00 H
|
| 150 |
+
ATOM 149 N ASP A 10 11.547 -28.311 -2.707 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ASP A 10 12.762 -27.906 -2.013 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ASP A 10 12.386 -27.138 -0.753 1.00 0.00 C
|
| 153 |
+
ATOM 152 O ASP A 10 11.211 -26.869 -0.492 1.00 0.00 O
|
| 154 |
+
ATOM 153 CB ASP A 10 13.668 -27.072 -2.925 1.00 0.00 C
|
| 155 |
+
ATOM 154 CG ASP A 10 15.138 -27.204 -2.565 1.00 0.00 C
|
| 156 |
+
ATOM 155 OD1 ASP A 10 15.485 -27.000 -1.384 1.00 0.00 O
|
| 157 |
+
ATOM 156 OD2 ASP A 10 15.944 -27.526 -3.463 1.00 0.00 O
|
| 158 |
+
ATOM 157 H ASP A 10 10.844 -27.858 -2.506 1.00 0.00 H
|
| 159 |
+
ATOM 158 HA ASP A 10 13.265 -28.697 -1.762 1.00 0.00 H
|
| 160 |
+
ATOM 159 HB2 ASP A 10 13.538 -27.349 -3.846 1.00 0.00 H
|
| 161 |
+
ATOM 160 HB3 ASP A 10 13.407 -26.139 -2.869 1.00 0.00 H
|
| 162 |
+
ATOM 161 N ARG A 11 13.412 -26.785 0.027 1.00 0.00 N
|
| 163 |
+
ATOM 162 CA ARG A 11 13.247 -26.104 1.305 1.00 0.00 C
|
| 164 |
+
ATOM 163 C ARG A 11 14.363 -25.085 1.492 1.00 0.00 C
|
| 165 |
+
ATOM 164 O ARG A 11 15.496 -25.312 1.062 1.00 0.00 O
|
| 166 |
+
ATOM 165 CB ARG A 11 13.256 -27.105 2.468 1.00 0.00 C
|
| 167 |
+
ATOM 166 CG ARG A 11 13.115 -26.483 3.850 1.00 0.00 C
|
| 168 |
+
ATOM 167 CD ARG A 11 13.439 -27.494 4.941 1.00 0.00 C
|
| 169 |
+
ATOM 168 NE ARG A 11 13.033 -27.032 6.266 1.00 0.00 N
|
| 170 |
+
ATOM 169 CZ ARG A 11 13.810 -26.333 7.087 1.00 0.00 C
|
| 171 |
+
ATOM 170 NH1 ARG A 11 15.042 -26.008 6.723 1.00 0.00 N
|
| 172 |
+
ATOM 171 NH2 ARG A 11 13.353 -25.958 8.275 1.00 0.00 N
|
| 173 |
+
ATOM 172 H ARG A 11 14.233 -26.939 -0.178 1.00 0.00 H
|
| 174 |
+
ATOM 173 HA ARG A 11 12.389 -25.651 1.301 1.00 0.00 H
|
| 175 |
+
ATOM 174 HB2 ARG A 11 12.533 -27.739 2.338 1.00 0.00 H
|
| 176 |
+
ATOM 175 HB3 ARG A 11 14.084 -27.609 2.437 1.00 0.00 H
|
| 177 |
+
ATOM 176 HG2 ARG A 11 13.708 -25.719 3.926 1.00 0.00 H
|
| 178 |
+
ATOM 177 HG3 ARG A 11 12.211 -26.153 3.969 1.00 0.00 H
|
| 179 |
+
ATOM 178 HD2 ARG A 11 12.994 -28.333 4.743 1.00 0.00 H
|
| 180 |
+
ATOM 179 HD3 ARG A 11 14.393 -27.672 4.941 1.00 0.00 H
|
| 181 |
+
ATOM 180 HE ARG A 11 12.238 -27.225 6.532 1.00 0.00 H
|
| 182 |
+
ATOM 181 HH11 ARG A 11 15.341 -26.249 5.954 1.00 0.00 H
|
| 183 |
+
ATOM 182 HH12 ARG A 11 15.543 -25.556 7.256 1.00 0.00 H
|
| 184 |
+
ATOM 183 HH21 ARG A 11 12.554 -26.167 8.514 1.00 0.00 H
|
| 185 |
+
ATOM 184 HH22 ARG A 11 13.856 -25.506 8.806 1.00 0.00 H
|
| 186 |
+
ATOM 185 N ARG A 12 14.040 -23.966 2.141 1.00 0.00 N
|
| 187 |
+
ATOM 186 CA ARG A 12 15.025 -22.931 2.422 1.00 0.00 C
|
| 188 |
+
ATOM 187 C ARG A 12 14.531 -22.064 3.572 1.00 0.00 C
|
| 189 |
+
ATOM 188 O ARG A 12 13.381 -22.165 4.008 1.00 0.00 O
|
| 190 |
+
ATOM 189 CB ARG A 12 15.300 -22.070 1.187 1.00 0.00 C
|
| 191 |
+
ATOM 190 CG ARG A 12 14.247 -21.005 0.941 1.00 0.00 C
|
| 192 |
+
ATOM 191 CD ARG A 12 14.504 -20.255 -0.354 1.00 0.00 C
|
| 193 |
+
ATOM 192 NE ARG A 12 13.568 -19.151 -0.543 1.00 0.00 N
|
| 194 |
+
ATOM 193 CZ ARG A 12 13.568 -18.351 -1.603 1.00 0.00 C
|
| 195 |
+
ATOM 194 NH1 ARG A 12 14.452 -18.539 -2.572 1.00 0.00 N
|
| 196 |
+
ATOM 195 NH2 ARG A 12 12.683 -17.368 -1.696 1.00 0.00 N
|
| 197 |
+
ATOM 196 H ARG A 12 13.249 -23.789 2.428 1.00 0.00 H
|
| 198 |
+
ATOM 197 HA ARG A 12 15.859 -23.359 2.671 1.00 0.00 H
|
| 199 |
+
ATOM 198 HB2 ARG A 12 16.165 -21.642 1.287 1.00 0.00 H
|
| 200 |
+
ATOM 199 HB3 ARG A 12 15.356 -22.645 0.408 1.00 0.00 H
|
| 201 |
+
ATOM 200 HG2 ARG A 12 13.370 -21.418 0.908 1.00 0.00 H
|
| 202 |
+
ATOM 201 HG3 ARG A 12 14.239 -20.379 1.682 1.00 0.00 H
|
| 203 |
+
ATOM 202 HD2 ARG A 12 15.411 -19.912 -0.353 1.00 0.00 H
|
| 204 |
+
ATOM 203 HD3 ARG A 12 14.434 -20.869 -1.102 1.00 0.00 H
|
| 205 |
+
ATOM 204 HE ARG A 12 12.981 -19.010 0.069 1.00 0.00 H
|
| 206 |
+
ATOM 205 HH11 ARG A 12 15.024 -19.178 -2.514 1.00 0.00 H
|
| 207 |
+
ATOM 206 HH12 ARG A 12 14.453 -18.022 -3.259 1.00 0.00 H
|
| 208 |
+
ATOM 207 HH21 ARG A 12 12.107 -17.247 -1.069 1.00 0.00 H
|
| 209 |
+
ATOM 208 HH22 ARG A 12 12.685 -16.851 -2.383 1.00 0.00 H
|
| 210 |
+
ATOM 209 N VAL A 13 15.419 -21.201 4.059 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA VAL A 13 15.094 -20.217 5.086 1.00 0.00 C
|
| 212 |
+
ATOM 211 C VAL A 13 15.438 -18.836 4.544 1.00 0.00 C
|
| 213 |
+
ATOM 212 O VAL A 13 16.562 -18.608 4.082 1.00 0.00 O
|
| 214 |
+
ATOM 213 CB VAL A 13 15.848 -20.490 6.401 1.00 0.00 C
|
| 215 |
+
ATOM 214 CG1 VAL A 13 15.535 -19.408 7.425 1.00 0.00 C
|
| 216 |
+
ATOM 215 CG2 VAL A 13 15.497 -21.868 6.947 1.00 0.00 C
|
| 217 |
+
ATOM 216 H VAL A 13 16.238 -21.171 3.798 1.00 0.00 H
|
| 218 |
+
ATOM 217 HA VAL A 13 14.148 -20.273 5.294 1.00 0.00 H
|
| 219 |
+
ATOM 218 HB VAL A 13 16.801 -20.473 6.218 1.00 0.00 H
|
| 220 |
+
ATOM 219 HG11 VAL A 13 16.016 -19.592 8.247 1.00 0.00 H
|
| 221 |
+
ATOM 220 HG12 VAL A 13 15.808 -18.545 7.077 1.00 0.00 H
|
| 222 |
+
ATOM 221 HG13 VAL A 13 14.582 -19.397 7.604 1.00 0.00 H
|
| 223 |
+
ATOM 222 HG21 VAL A 13 15.981 -22.022 7.774 1.00 0.00 H
|
| 224 |
+
ATOM 223 HG22 VAL A 13 14.543 -21.916 7.117 1.00 0.00 H
|
| 225 |
+
ATOM 224 HG23 VAL A 13 15.743 -22.546 6.298 1.00 0.00 H
|
| 226 |
+
ATOM 225 N VAL A 14 14.470 -17.922 4.590 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA VAL A 14 14.652 -16.560 4.094 1.00 0.00 C
|
| 228 |
+
ATOM 227 C VAL A 14 14.049 -15.596 5.107 1.00 0.00 C
|
| 229 |
+
ATOM 228 O VAL A 14 12.861 -15.698 5.432 1.00 0.00 O
|
| 230 |
+
ATOM 229 CB VAL A 14 14.012 -16.345 2.711 1.00 0.00 C
|
| 231 |
+
ATOM 230 CG1 VAL A 14 13.928 -14.859 2.391 1.00 0.00 C
|
| 232 |
+
ATOM 231 CG2 VAL A 14 14.809 -17.072 1.642 1.00 0.00 C
|
| 233 |
+
ATOM 232 H VAL A 14 13.687 -18.076 4.911 1.00 0.00 H
|
| 234 |
+
ATOM 233 HA VAL A 14 15.602 -16.398 3.986 1.00 0.00 H
|
| 235 |
+
ATOM 234 HB VAL A 14 13.113 -16.708 2.727 1.00 0.00 H
|
| 236 |
+
ATOM 235 HG11 VAL A 14 13.523 -14.738 1.518 1.00 0.00 H
|
| 237 |
+
ATOM 236 HG12 VAL A 14 13.387 -14.413 3.062 1.00 0.00 H
|
| 238 |
+
ATOM 237 HG13 VAL A 14 14.820 -14.477 2.389 1.00 0.00 H
|
| 239 |
+
ATOM 238 HG21 VAL A 14 14.396 -16.929 0.776 1.00 0.00 H
|
| 240 |
+
ATOM 239 HG22 VAL A 14 15.717 -16.731 1.627 1.00 0.00 H
|
| 241 |
+
ATOM 240 HG23 VAL A 14 14.824 -18.022 1.839 1.00 0.00 H
|
| 242 |
+
ATOM 241 N LYS A 15 14.867 -14.663 5.597 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA LYS A 15 14.443 -13.655 6.572 1.00 0.00 C
|
| 244 |
+
ATOM 243 C LYS A 15 13.767 -14.293 7.783 1.00 0.00 C
|
| 245 |
+
ATOM 244 O LYS A 15 12.779 -13.781 8.313 1.00 0.00 O
|
| 246 |
+
ATOM 245 CB LYS A 15 13.532 -12.608 5.926 1.00 0.00 C
|
| 247 |
+
ATOM 246 CG LYS A 15 14.243 -11.679 4.950 1.00 0.00 C
|
| 248 |
+
ATOM 247 CD LYS A 15 13.336 -10.535 4.524 1.00 0.00 C
|
| 249 |
+
ATOM 248 CE LYS A 15 13.910 -9.772 3.339 1.00 0.00 C
|
| 250 |
+
ATOM 249 NZ LYS A 15 12.947 -8.762 2.813 1.00 0.00 N
|
| 251 |
+
ATOM 250 H LYS A 15 15.694 -14.597 5.370 1.00 0.00 H
|
| 252 |
+
ATOM 251 HA LYS A 15 15.242 -13.204 6.886 1.00 0.00 H
|
| 253 |
+
ATOM 252 HB2 LYS A 15 12.814 -13.063 5.459 1.00 0.00 H
|
| 254 |
+
ATOM 253 HB3 LYS A 15 13.123 -12.074 6.625 1.00 0.00 H
|
| 255 |
+
ATOM 254 HG2 LYS A 15 15.045 -11.323 5.364 1.00 0.00 H
|
| 256 |
+
ATOM 255 HG3 LYS A 15 14.525 -12.180 4.169 1.00 0.00 H
|
| 257 |
+
ATOM 256 HD2 LYS A 15 12.462 -10.885 4.291 1.00 0.00 H
|
| 258 |
+
ATOM 257 HD3 LYS A 15 13.209 -9.928 5.270 1.00 0.00 H
|
| 259 |
+
ATOM 258 HE2 LYS A 15 14.730 -9.329 3.606 1.00 0.00 H
|
| 260 |
+
ATOM 259 HE3 LYS A 15 14.142 -10.396 2.634 1.00 0.00 H
|
| 261 |
+
ATOM 260 HZ1 LYS A 15 12.999 -8.736 1.925 1.00 0.00 H
|
| 262 |
+
ATOM 261 HZ2 LYS A 15 12.120 -8.986 3.055 1.00 0.00 H
|
| 263 |
+
ATOM 262 HZ3 LYS A 15 13.146 -7.961 3.145 1.00 0.00 H
|
| 264 |
+
ATOM 263 N GLY A 16 14.305 -15.427 8.223 1.00 0.00 N
|
| 265 |
+
ATOM 264 CA GLY A 16 13.841 -16.064 9.438 1.00 0.00 C
|
| 266 |
+
ATOM 265 C GLY A 16 12.625 -16.949 9.298 1.00 0.00 C
|
| 267 |
+
ATOM 266 O GLY A 16 12.108 -17.424 10.315 1.00 0.00 O
|
| 268 |
+
ATOM 267 H GLY A 16 14.944 -15.842 7.825 1.00 0.00 H
|
| 269 |
+
ATOM 268 HA2 GLY A 16 14.566 -16.596 9.801 1.00 0.00 H
|
| 270 |
+
ATOM 269 HA3 GLY A 16 13.643 -15.373 10.089 1.00 0.00 H
|
| 271 |
+
ATOM 270 N LYS A 17 12.153 -17.195 8.081 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA LYS A 17 10.984 -18.031 7.853 1.00 0.00 C
|
| 273 |
+
ATOM 272 C LYS A 17 11.365 -19.233 7.003 1.00 0.00 C
|
| 274 |
+
ATOM 273 O LYS A 17 12.109 -19.103 6.026 1.00 0.00 O
|
| 275 |
+
ATOM 274 CB LYS A 17 9.866 -17.238 7.171 1.00 0.00 C
|
| 276 |
+
ATOM 275 CG LYS A 17 9.171 -16.242 8.083 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD LYS A 17 8.419 -15.202 7.275 1.00 0.00 C
|
| 278 |
+
ATOM 277 CE LYS A 17 7.500 -14.380 8.158 1.00 0.00 C
|
| 279 |
+
ATOM 278 NZ LYS A 17 6.386 -15.207 8.695 1.00 0.00 N
|
| 280 |
+
ATOM 279 H LYS A 17 12.504 -16.880 7.362 1.00 0.00 H
|
| 281 |
+
ATOM 280 HA LYS A 17 10.656 -18.337 8.713 1.00 0.00 H
|
| 282 |
+
ATOM 281 HB2 LYS A 17 10.236 -16.763 6.411 1.00 0.00 H
|
| 283 |
+
ATOM 282 HB3 LYS A 17 9.207 -17.859 6.824 1.00 0.00 H
|
| 284 |
+
ATOM 283 HG2 LYS A 17 8.555 -16.709 8.669 1.00 0.00 H
|
| 285 |
+
ATOM 284 HG3 LYS A 17 9.826 -15.805 8.650 1.00 0.00 H
|
| 286 |
+
ATOM 285 HD2 LYS A 17 9.051 -14.617 6.828 1.00 0.00 H
|
| 287 |
+
ATOM 286 HD3 LYS A 17 7.900 -15.640 6.583 1.00 0.00 H
|
| 288 |
+
ATOM 287 HE2 LYS A 17 8.007 -14.001 8.893 1.00 0.00 H
|
| 289 |
+
ATOM 288 HE3 LYS A 17 7.138 -13.637 7.650 1.00 0.00 H
|
| 290 |
+
ATOM 289 HZ1 LYS A 17 5.608 -14.828 8.488 1.00 0.00 H
|
| 291 |
+
ATOM 290 HZ2 LYS A 17 6.423 -16.022 8.339 1.00 0.00 H
|
| 292 |
+
ATOM 291 HZ3 LYS A 17 6.460 -15.266 9.580 1.00 0.00 H
|
| 293 |
+
ATOM 292 N VAL A 18 10.859 -20.405 7.385 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA VAL A 18 11.089 -21.610 6.599 1.00 0.00 C
|
| 295 |
+
ATOM 294 C VAL A 18 10.197 -21.578 5.367 1.00 0.00 C
|
| 296 |
+
ATOM 295 O VAL A 18 8.985 -21.349 5.464 1.00 0.00 O
|
| 297 |
+
ATOM 296 CB VAL A 18 10.825 -22.865 7.442 1.00 0.00 C
|
| 298 |
+
ATOM 297 CG1 VAL A 18 11.019 -24.114 6.601 1.00 0.00 C
|
| 299 |
+
ATOM 298 CG2 VAL A 18 11.740 -22.891 8.653 1.00 0.00 C
|
| 300 |
+
ATOM 299 H VAL A 18 10.383 -20.521 8.092 1.00 0.00 H
|
| 301 |
+
ATOM 300 HA VAL A 18 12.016 -21.641 6.317 1.00 0.00 H
|
| 302 |
+
ATOM 301 HB VAL A 18 9.906 -22.843 7.753 1.00 0.00 H
|
| 303 |
+
ATOM 302 HG11 VAL A 18 10.850 -24.900 7.144 1.00 0.00 H
|
| 304 |
+
ATOM 303 HG12 VAL A 18 10.402 -24.100 5.853 1.00 0.00 H
|
| 305 |
+
ATOM 304 HG13 VAL A 18 11.930 -24.142 6.268 1.00 0.00 H
|
| 306 |
+
ATOM 305 HG21 VAL A 18 11.562 -23.688 9.176 1.00 0.00 H
|
| 307 |
+
ATOM 306 HG22 VAL A 18 12.665 -22.896 8.360 1.00 0.00 H
|
| 308 |
+
ATOM 307 HG23 VAL A 18 11.578 -22.105 9.198 1.00 0.00 H
|
| 309 |
+
ATOM 308 N GLU A 19 10.793 -21.806 4.201 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA GLU A 19 10.063 -21.785 2.944 1.00 0.00 C
|
| 311 |
+
ATOM 310 C GLU A 19 10.217 -23.114 2.221 1.00 0.00 C
|
| 312 |
+
ATOM 311 O GLU A 19 11.242 -23.790 2.337 1.00 0.00 O
|
| 313 |
+
ATOM 312 CB GLU A 19 10.540 -20.642 2.042 1.00 0.00 C
|
| 314 |
+
ATOM 313 CG GLU A 19 10.045 -19.275 2.479 1.00 0.00 C
|
| 315 |
+
ATOM 314 CD GLU A 19 10.419 -18.185 1.503 1.00 0.00 C
|
| 316 |
+
ATOM 315 OE1 GLU A 19 11.088 -18.494 0.495 1.00 0.00 O
|
| 317 |
+
ATOM 316 OE2 GLU A 19 10.041 -17.020 1.742 1.00 0.00 O
|
| 318 |
+
ATOM 317 H GLU A 19 11.632 -21.977 4.119 1.00 0.00 H
|
| 319 |
+
ATOM 318 HA GLU A 19 9.126 -21.639 3.148 1.00 0.00 H
|
| 320 |
+
ATOM 319 HB2 GLU A 19 11.510 -20.636 2.026 1.00 0.00 H
|
| 321 |
+
ATOM 320 HB3 GLU A 19 10.242 -20.811 1.134 1.00 0.00 H
|
| 322 |
+
ATOM 321 HG2 GLU A 19 9.080 -19.300 2.577 1.00 0.00 H
|
| 323 |
+
ATOM 322 HG3 GLU A 19 10.414 -19.064 3.351 1.00 0.00 H
|
| 324 |
+
ATOM 323 N TYR A 20 9.176 -23.482 1.478 1.00 0.00 N
|
| 325 |
+
ATOM 324 CA TYR A 20 9.162 -24.692 0.672 1.00 0.00 C
|
| 326 |
+
ATOM 325 C TYR A 20 8.831 -24.342 -0.772 1.00 0.00 C
|
| 327 |
+
ATOM 326 O TYR A 20 7.973 -23.493 -1.035 1.00 0.00 O
|
| 328 |
+
ATOM 327 CB TYR A 20 8.148 -25.708 1.205 1.00 0.00 C
|
| 329 |
+
ATOM 328 CG TYR A 20 8.562 -26.365 2.501 1.00 0.00 C
|
| 330 |
+
ATOM 329 CD1 TYR A 20 9.334 -27.519 2.500 1.00 0.00 C
|
| 331 |
+
ATOM 330 CD2 TYR A 20 8.179 -25.834 3.726 1.00 0.00 C
|
| 332 |
+
ATOM 331 CE1 TYR A 20 9.715 -28.127 3.682 1.00 0.00 C
|
| 333 |
+
ATOM 332 CE2 TYR A 20 8.555 -26.435 4.915 1.00 0.00 C
|
| 334 |
+
ATOM 333 CZ TYR A 20 9.324 -27.582 4.886 1.00 0.00 C
|
| 335 |
+
ATOM 334 OH TYR A 20 9.706 -28.186 6.063 1.00 0.00 O
|
| 336 |
+
ATOM 335 H TYR A 20 8.448 -23.026 1.430 1.00 0.00 H
|
| 337 |
+
ATOM 336 HA TYR A 20 10.043 -25.096 0.719 1.00 0.00 H
|
| 338 |
+
ATOM 337 HB2 TYR A 20 7.296 -25.263 1.336 1.00 0.00 H
|
| 339 |
+
ATOM 338 HB3 TYR A 20 8.009 -26.395 0.534 1.00 0.00 H
|
| 340 |
+
ATOM 339 HD1 TYR A 20 9.600 -27.890 1.690 1.00 0.00 H
|
| 341 |
+
ATOM 340 HD2 TYR A 20 7.661 -25.062 3.748 1.00 0.00 H
|
| 342 |
+
ATOM 341 HE1 TYR A 20 10.232 -28.900 3.665 1.00 0.00 H
|
| 343 |
+
ATOM 342 HE2 TYR A 20 8.291 -26.069 5.728 1.00 0.00 H
|
| 344 |
+
ATOM 343 HH TYR A 20 10.314 -28.744 5.907 1.00 0.00 H
|
| 345 |
+
ATOM 344 N LEU A 21 9.515 -24.996 -1.704 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA LEU A 21 9.266 -24.799 -3.125 1.00 0.00 C
|
| 347 |
+
ATOM 346 C LEU A 21 8.113 -25.701 -3.546 1.00 0.00 C
|
| 348 |
+
ATOM 347 O LEU A 21 8.215 -26.930 -3.458 1.00 0.00 O
|
| 349 |
+
ATOM 348 CB LEU A 21 10.521 -25.100 -3.940 1.00 0.00 C
|
| 350 |
+
ATOM 349 CG LEU A 21 10.419 -24.849 -5.442 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD1 LEU A 21 9.955 -23.427 -5.703 1.00 0.00 C
|
| 352 |
+
ATOM 351 CD2 LEU A 21 11.756 -25.106 -6.109 1.00 0.00 C
|
| 353 |
+
ATOM 352 H LEU A 21 10.135 -25.565 -1.530 1.00 0.00 H
|
| 354 |
+
ATOM 353 HA LEU A 21 9.029 -23.873 -3.291 1.00 0.00 H
|
| 355 |
+
ATOM 354 HB2 LEU A 21 11.249 -24.564 -3.589 1.00 0.00 H
|
| 356 |
+
ATOM 355 HB3 LEU A 21 10.760 -26.030 -3.801 1.00 0.00 H
|
| 357 |
+
ATOM 356 HG LEU A 21 9.767 -25.460 -5.819 1.00 0.00 H
|
| 358 |
+
ATOM 357 HD11 LEU A 21 9.893 -23.277 -6.659 1.00 0.00 H
|
| 359 |
+
ATOM 358 HD12 LEU A 21 9.084 -23.291 -5.298 1.00 0.00 H
|
| 360 |
+
ATOM 359 HD13 LEU A 21 10.591 -22.803 -5.319 1.00 0.00 H
|
| 361 |
+
ATOM 360 HD21 LEU A 21 11.679 -24.943 -7.062 1.00 0.00 H
|
| 362 |
+
ATOM 361 HD22 LEU A 21 12.425 -24.512 -5.733 1.00 0.00 H
|
| 363 |
+
ATOM 362 HD23 LEU A 21 12.021 -26.027 -5.959 1.00 0.00 H
|
| 364 |
+
ATOM 363 N LEU A 22 7.021 -25.096 -3.999 1.00 0.00 N
|
| 365 |
+
ATOM 364 CA LEU A 22 5.787 -25.815 -4.283 1.00 0.00 C
|
| 366 |
+
ATOM 365 C LEU A 22 5.570 -25.924 -5.784 1.00 0.00 C
|
| 367 |
+
ATOM 366 O LEU A 22 5.735 -24.941 -6.515 1.00 0.00 O
|
| 368 |
+
ATOM 367 CB LEU A 22 4.589 -25.116 -3.637 1.00 0.00 C
|
| 369 |
+
ATOM 368 CG LEU A 22 4.635 -24.933 -2.120 1.00 0.00 C
|
| 370 |
+
ATOM 369 CD1 LEU A 22 3.349 -24.294 -1.630 1.00 0.00 C
|
| 371 |
+
ATOM 370 CD2 LEU A 22 4.860 -26.269 -1.449 1.00 0.00 C
|
| 372 |
+
ATOM 371 H LEU A 22 6.976 -24.251 -4.151 1.00 0.00 H
|
| 373 |
+
ATOM 372 HA LEU A 22 5.866 -26.706 -3.908 1.00 0.00 H
|
| 374 |
+
ATOM 373 HB2 LEU A 22 4.493 -24.241 -4.045 1.00 0.00 H
|
| 375 |
+
ATOM 374 HB3 LEU A 22 3.790 -25.620 -3.857 1.00 0.00 H
|
| 376 |
+
ATOM 375 HG LEU A 22 5.372 -24.345 -1.892 1.00 0.00 H
|
| 377 |
+
ATOM 376 HD11 LEU A 22 3.389 -24.183 -0.667 1.00 0.00 H
|
| 378 |
+
ATOM 377 HD12 LEU A 22 3.237 -23.427 -2.051 1.00 0.00 H
|
| 379 |
+
ATOM 378 HD13 LEU A 22 2.597 -24.863 -1.858 1.00 0.00 H
|
| 380 |
+
ATOM 379 HD21 LEU A 22 4.888 -26.147 -0.487 1.00 0.00 H
|
| 381 |
+
ATOM 380 HD22 LEU A 22 4.135 -26.872 -1.677 1.00 0.00 H
|
| 382 |
+
ATOM 381 HD23 LEU A 22 5.701 -26.646 -1.752 1.00 0.00 H
|
| 383 |
+
ATOM 382 N LYS A 23 5.202 -27.119 -6.239 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA LYS A 23 4.677 -27.316 -7.583 1.00 0.00 C
|
| 385 |
+
ATOM 384 C LYS A 23 3.158 -27.374 -7.482 1.00 0.00 C
|
| 386 |
+
ATOM 385 O LYS A 23 2.611 -28.252 -6.806 1.00 0.00 O
|
| 387 |
+
ATOM 386 CB LYS A 23 5.225 -28.588 -8.229 1.00 0.00 C
|
| 388 |
+
ATOM 387 CG LYS A 23 5.351 -28.485 -9.744 1.00 0.00 C
|
| 389 |
+
ATOM 388 CD LYS A 23 4.743 -29.671 -10.469 1.00 0.00 C
|
| 390 |
+
ATOM 389 CE LYS A 23 4.702 -29.415 -11.974 1.00 0.00 C
|
| 391 |
+
ATOM 390 NZ LYS A 23 4.012 -30.503 -12.722 1.00 0.00 N
|
| 392 |
+
ATOM 391 H LYS A 23 5.251 -27.840 -5.773 1.00 0.00 H
|
| 393 |
+
ATOM 392 HA LYS A 23 4.955 -26.580 -8.150 1.00 0.00 H
|
| 394 |
+
ATOM 393 HB2 LYS A 23 6.096 -28.787 -7.851 1.00 0.00 H
|
| 395 |
+
ATOM 394 HB3 LYS A 23 4.643 -29.332 -8.008 1.00 0.00 H
|
| 396 |
+
ATOM 395 HG2 LYS A 23 4.918 -27.671 -10.045 1.00 0.00 H
|
| 397 |
+
ATOM 396 HG3 LYS A 23 6.289 -28.412 -9.982 1.00 0.00 H
|
| 398 |
+
ATOM 397 HD2 LYS A 23 5.262 -30.470 -10.285 1.00 0.00 H
|
| 399 |
+
ATOM 398 HD3 LYS A 23 3.846 -29.834 -10.139 1.00 0.00 H
|
| 400 |
+
ATOM 399 HE2 LYS A 23 4.250 -28.574 -12.143 1.00 0.00 H
|
| 401 |
+
ATOM 400 HE3 LYS A 23 5.608 -29.322 -12.308 1.00 0.00 H
|
| 402 |
+
ATOM 401 HZ1 LYS A 23 4.562 -30.836 -13.337 1.00 0.00 H
|
| 403 |
+
ATOM 402 HZ2 LYS A 23 3.775 -31.148 -12.157 1.00 0.00 H
|
| 404 |
+
ATOM 403 HZ3 LYS A 23 3.286 -30.176 -13.119 1.00 0.00 H
|
| 405 |
+
ATOM 404 N TRP A 24 2.485 -26.434 -8.135 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA TRP A 24 1.040 -26.308 -8.027 1.00 0.00 C
|
| 407 |
+
ATOM 406 C TRP A 24 0.345 -27.247 -9.002 1.00 0.00 C
|
| 408 |
+
ATOM 407 O TRP A 24 0.792 -27.425 -10.138 1.00 0.00 O
|
| 409 |
+
ATOM 408 CB TRP A 24 0.611 -24.865 -8.294 1.00 0.00 C
|
| 410 |
+
ATOM 409 CG TRP A 24 1.267 -23.890 -7.379 1.00 0.00 C
|
| 411 |
+
ATOM 410 CD1 TRP A 24 2.361 -23.119 -7.647 1.00 0.00 C
|
| 412 |
+
ATOM 411 CD2 TRP A 24 0.883 -23.589 -6.033 1.00 0.00 C
|
| 413 |
+
ATOM 412 NE1 TRP A 24 2.676 -22.350 -6.553 1.00 0.00 N
|
| 414 |
+
ATOM 413 CE2 TRP A 24 1.785 -22.620 -5.549 1.00 0.00 C
|
| 415 |
+
ATOM 414 CE3 TRP A 24 -0.139 -24.042 -5.191 1.00 0.00 C
|
| 416 |
+
ATOM 415 CZ2 TRP A 24 1.695 -22.097 -4.262 1.00 0.00 C
|
| 417 |
+
ATOM 416 CZ3 TRP A 24 -0.227 -23.521 -3.914 1.00 0.00 C
|
| 418 |
+
ATOM 417 CH2 TRP A 24 0.685 -22.559 -3.462 1.00 0.00 C
|
| 419 |
+
ATOM 418 H TRP A 24 2.853 -25.853 -8.652 1.00 0.00 H
|
| 420 |
+
ATOM 419 HA TRP A 24 0.780 -26.551 -7.125 1.00 0.00 H
|
| 421 |
+
ATOM 420 HB2 TRP A 24 0.822 -24.634 -9.212 1.00 0.00 H
|
| 422 |
+
ATOM 421 HB3 TRP A 24 -0.352 -24.795 -8.198 1.00 0.00 H
|
| 423 |
+
ATOM 422 HD1 TRP A 24 2.825 -23.115 -8.453 1.00 0.00 H
|
| 424 |
+
ATOM 423 HE1 TRP A 24 3.327 -21.790 -6.506 1.00 0.00 H
|
| 425 |
+
ATOM 424 HE3 TRP A 24 -0.747 -24.681 -5.485 1.00 0.00 H
|
| 426 |
+
ATOM 425 HZ2 TRP A 24 2.298 -21.458 -3.957 1.00 0.00 H
|
| 427 |
+
ATOM 426 HZ3 TRP A 24 -0.903 -23.814 -3.346 1.00 0.00 H
|
| 428 |
+
ATOM 427 HH2 TRP A 24 0.602 -22.226 -2.598 1.00 0.00 H
|
| 429 |
+
ATOM 428 N LYS A 25 -0.751 -27.853 -8.546 1.00 0.00 N
|
| 430 |
+
ATOM 429 CA LYS A 25 -1.561 -28.681 -9.430 1.00 0.00 C
|
| 431 |
+
ATOM 430 C LYS A 25 -2.125 -27.830 -10.557 1.00 0.00 C
|
| 432 |
+
ATOM 431 O LYS A 25 -2.607 -26.717 -10.329 1.00 0.00 O
|
| 433 |
+
ATOM 432 CB LYS A 25 -2.695 -29.348 -8.652 1.00 0.00 C
|
| 434 |
+
ATOM 433 CG LYS A 25 -3.486 -30.358 -9.468 1.00 0.00 C
|
| 435 |
+
ATOM 434 CD LYS A 25 -4.661 -30.922 -8.684 1.00 0.00 C
|
| 436 |
+
ATOM 435 CE LYS A 25 -5.361 -32.019 -9.472 1.00 0.00 C
|
| 437 |
+
ATOM 436 NZ LYS A 25 -6.576 -32.522 -8.777 1.00 0.00 N
|
| 438 |
+
ATOM 437 H LYS A 25 -1.038 -27.797 -7.737 1.00 0.00 H
|
| 439 |
+
ATOM 438 HA LYS A 25 -1.000 -29.377 -9.807 1.00 0.00 H
|
| 440 |
+
ATOM 439 HB2 LYS A 25 -2.324 -29.793 -7.874 1.00 0.00 H
|
| 441 |
+
ATOM 440 HB3 LYS A 25 -3.300 -28.663 -8.326 1.00 0.00 H
|
| 442 |
+
ATOM 441 HG2 LYS A 25 -3.811 -29.936 -10.278 1.00 0.00 H
|
| 443 |
+
ATOM 442 HG3 LYS A 25 -2.901 -31.083 -9.741 1.00 0.00 H
|
| 444 |
+
ATOM 443 HD2 LYS A 25 -4.349 -31.276 -7.836 1.00 0.00 H
|
| 445 |
+
ATOM 444 HD3 LYS A 25 -5.290 -30.212 -8.481 1.00 0.00 H
|
| 446 |
+
ATOM 445 HE2 LYS A 25 -5.608 -31.680 -10.347 1.00 0.00 H
|
| 447 |
+
ATOM 446 HE3 LYS A 25 -4.745 -32.754 -9.617 1.00 0.00 H
|
| 448 |
+
ATOM 447 HZ1 LYS A 25 -7.208 -32.704 -9.377 1.00 0.00 H
|
| 449 |
+
ATOM 448 HZ2 LYS A 25 -6.375 -33.262 -8.325 1.00 0.00 H
|
| 450 |
+
ATOM 449 HZ3 LYS A 25 -6.874 -31.902 -8.212 1.00 0.00 H
|
| 451 |
+
ATOM 450 N GLY A 26 -2.056 -28.351 -11.781 1.00 0.00 N
|
| 452 |
+
ATOM 451 CA GLY A 26 -2.462 -27.608 -12.952 1.00 0.00 C
|
| 453 |
+
ATOM 452 C GLY A 26 -1.446 -26.605 -13.450 1.00 0.00 C
|
| 454 |
+
ATOM 453 O GLY A 26 -1.533 -26.179 -14.609 1.00 0.00 O
|
| 455 |
+
ATOM 454 H GLY A 26 -1.772 -29.145 -11.947 1.00 0.00 H
|
| 456 |
+
ATOM 455 HA2 GLY A 26 -2.656 -28.235 -13.666 1.00 0.00 H
|
| 457 |
+
ATOM 456 HA3 GLY A 26 -3.288 -27.141 -12.753 1.00 0.00 H
|
| 458 |
+
ATOM 457 N GLY A 27 -0.485 -26.208 -12.610 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA GLY A 27 0.569 -25.315 -13.034 1.00 0.00 C
|
| 460 |
+
ATOM 459 C GLY A 27 1.757 -26.066 -13.603 1.00 0.00 C
|
| 461 |
+
ATOM 460 O GLY A 27 1.882 -27.279 -13.455 1.00 0.00 O
|
| 462 |
+
ATOM 461 H GLY A 27 -0.435 -26.452 -11.787 1.00 0.00 H
|
| 463 |
+
ATOM 462 HA2 GLY A 27 0.224 -24.703 -13.703 1.00 0.00 H
|
| 464 |
+
ATOM 463 HA3 GLY A 27 0.858 -24.777 -12.280 1.00 0.00 H
|
| 465 |
+
ATOM 464 N SER A 28 2.633 -25.321 -14.271 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA SER A 28 3.838 -25.873 -14.867 1.00 0.00 C
|
| 467 |
+
ATOM 466 C SER A 28 5.045 -25.573 -13.982 1.00 0.00 C
|
| 468 |
+
ATOM 467 O SER A 28 4.931 -24.990 -12.899 1.00 0.00 O
|
| 469 |
+
ATOM 468 CB SER A 28 4.044 -25.314 -16.276 1.00 0.00 C
|
| 470 |
+
ATOM 469 OG SER A 28 4.340 -23.929 -16.233 1.00 0.00 O
|
| 471 |
+
ATOM 470 H SER A 28 2.541 -24.474 -14.390 1.00 0.00 H
|
| 472 |
+
ATOM 471 HA SER A 28 3.740 -26.835 -14.937 1.00 0.00 H
|
| 473 |
+
ATOM 472 HB2 SER A 28 4.767 -25.790 -16.714 1.00 0.00 H
|
| 474 |
+
ATOM 473 HB3 SER A 28 3.245 -25.461 -16.806 1.00 0.00 H
|
| 475 |
+
ATOM 474 HG SER A 28 3.765 -23.534 -15.765 1.00 0.00 H
|
| 476 |
+
ATOM 475 N ASP A 29 6.225 -25.981 -14.458 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA ASP A 29 7.457 -25.702 -13.728 1.00 0.00 C
|
| 478 |
+
ATOM 477 C ASP A 29 7.721 -24.207 -13.633 1.00 0.00 C
|
| 479 |
+
ATOM 478 O ASP A 29 8.349 -23.747 -12.674 1.00 0.00 O
|
| 480 |
+
ATOM 479 CB ASP A 29 8.637 -26.410 -14.396 1.00 0.00 C
|
| 481 |
+
ATOM 480 CG ASP A 29 8.667 -27.898 -14.104 1.00 0.00 C
|
| 482 |
+
ATOM 481 OD1 ASP A 29 8.441 -28.277 -12.935 1.00 0.00 O
|
| 483 |
+
ATOM 482 OD2 ASP A 29 8.913 -28.689 -15.039 1.00 0.00 O
|
| 484 |
+
ATOM 483 H ASP A 29 6.330 -26.415 -15.193 1.00 0.00 H
|
| 485 |
+
ATOM 484 HA ASP A 29 7.353 -26.041 -12.825 1.00 0.00 H
|
| 486 |
+
ATOM 485 HB2 ASP A 29 8.591 -26.273 -15.355 1.00 0.00 H
|
| 487 |
+
ATOM 486 HB3 ASP A 29 9.465 -26.008 -14.092 1.00 0.00 H
|
| 488 |
+
ATOM 487 N GLU A 30 7.251 -23.436 -14.616 1.00 0.00 N
|
| 489 |
+
ATOM 488 CA GLU A 30 7.358 -21.985 -14.567 1.00 0.00 C
|
| 490 |
+
ATOM 489 C GLU A 30 6.479 -21.372 -13.486 1.00 0.00 C
|
| 491 |
+
ATOM 490 O GLU A 30 6.670 -20.200 -13.144 1.00 0.00 O
|
| 492 |
+
ATOM 491 CB GLU A 30 6.989 -21.383 -15.926 1.00 0.00 C
|
| 493 |
+
ATOM 492 CG GLU A 30 7.776 -21.938 -17.104 1.00 0.00 C
|
| 494 |
+
ATOM 493 CD GLU A 30 7.588 -21.123 -18.370 1.00 0.00 C
|
| 495 |
+
ATOM 494 OE1 GLU A 30 7.167 -19.951 -18.268 1.00 0.00 O
|
| 496 |
+
ATOM 495 OE2 GLU A 30 7.857 -21.653 -19.469 1.00 0.00 O
|
| 497 |
+
ATOM 496 H GLU A 30 6.865 -23.740 -15.322 1.00 0.00 H
|
| 498 |
+
ATOM 497 HA GLU A 30 8.280 -21.777 -14.349 1.00 0.00 H
|
| 499 |
+
ATOM 498 HB2 GLU A 30 6.044 -21.532 -16.086 1.00 0.00 H
|
| 500 |
+
ATOM 499 HB3 GLU A 30 7.123 -20.423 -15.887 1.00 0.00 H
|
| 501 |
+
ATOM 500 HG2 GLU A 30 8.719 -21.962 -16.876 1.00 0.00 H
|
| 502 |
+
ATOM 501 HG3 GLU A 30 7.501 -22.853 -17.269 1.00 0.00 H
|
| 503 |
+
ATOM 502 N ASP A 31 5.526 -22.129 -12.948 1.00 0.00 N
|
| 504 |
+
ATOM 503 CA ASP A 31 4.589 -21.630 -11.955 1.00 0.00 C
|
| 505 |
+
ATOM 504 C ASP A 31 5.007 -21.948 -10.526 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 31 4.302 -21.556 -9.590 1.00 0.00 O
|
| 507 |
+
ATOM 506 CB ASP A 31 3.194 -22.204 -12.220 1.00 0.00 C
|
| 508 |
+
ATOM 507 CG ASP A 31 2.682 -21.874 -13.609 1.00 0.00 C
|
| 509 |
+
ATOM 508 OD1 ASP A 31 2.736 -20.688 -13.998 1.00 0.00 O
|
| 510 |
+
ATOM 509 OD2 ASP A 31 2.234 -22.802 -14.314 1.00 0.00 O
|
| 511 |
+
ATOM 510 H ASP A 31 5.407 -22.955 -13.154 1.00 0.00 H
|
| 512 |
+
ATOM 511 HA ASP A 31 4.580 -20.664 -12.041 1.00 0.00 H
|
| 513 |
+
ATOM 512 HB2 ASP A 31 3.218 -23.167 -12.108 1.00 0.00 H
|
| 514 |
+
ATOM 513 HB3 ASP A 31 2.574 -21.857 -11.560 1.00 0.00 H
|
| 515 |
+
ATOM 514 N ASN A 32 6.124 -22.650 -10.336 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA ASN A 32 6.590 -22.968 -8.992 1.00 0.00 C
|
| 517 |
+
ATOM 516 C ASN A 32 6.875 -21.693 -8.212 1.00 0.00 C
|
| 518 |
+
ATOM 517 O ASN A 32 7.383 -20.712 -8.761 1.00 0.00 O
|
| 519 |
+
ATOM 518 CB ASN A 32 7.850 -23.832 -9.055 1.00 0.00 C
|
| 520 |
+
ATOM 519 CG ASN A 32 7.616 -25.147 -9.759 1.00 0.00 C
|
| 521 |
+
ATOM 520 OD1 ASN A 32 6.477 -25.584 -9.911 1.00 0.00 O
|
| 522 |
+
ATOM 521 ND2 ASN A 32 8.695 -25.789 -10.193 1.00 0.00 N
|
| 523 |
+
ATOM 522 H ASN A 32 6.622 -22.949 -10.970 1.00 0.00 H
|
| 524 |
+
ATOM 523 HA ASN A 32 5.892 -23.464 -8.537 1.00 0.00 H
|
| 525 |
+
ATOM 524 HB2 ASN A 32 8.551 -23.343 -9.514 1.00 0.00 H
|
| 526 |
+
ATOM 525 HB3 ASN A 32 8.167 -24.003 -8.154 1.00 0.00 H
|
| 527 |
+
ATOM 526 HD21 ASN A 32 8.613 -26.543 -10.599 1.00 0.00 H
|
| 528 |
+
ATOM 527 HD22 ASN A 32 9.476 -25.451 -10.068 1.00 0.00 H
|
| 529 |
+
ATOM 528 N THR A 33 6.535 -21.705 -6.923 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA THR A 33 6.736 -20.550 -6.060 1.00 0.00 C
|
| 531 |
+
ATOM 530 C THR A 33 7.218 -21.007 -4.692 1.00 0.00 C
|
| 532 |
+
ATOM 531 O THR A 33 6.849 -22.081 -4.213 1.00 0.00 O
|
| 533 |
+
ATOM 532 CB THR A 33 5.452 -19.721 -5.887 1.00 0.00 C
|
| 534 |
+
ATOM 533 OG1 THR A 33 4.398 -20.560 -5.401 1.00 0.00 O
|
| 535 |
+
ATOM 534 CG2 THR A 33 5.026 -19.085 -7.200 1.00 0.00 C
|
| 536 |
+
ATOM 535 H THR A 33 6.182 -22.383 -6.528 1.00 0.00 H
|
| 537 |
+
ATOM 536 HA THR A 33 7.402 -19.987 -6.485 1.00 0.00 H
|
| 538 |
+
ATOM 537 HB THR A 33 5.634 -19.013 -5.249 1.00 0.00 H
|
| 539 |
+
ATOM 538 HG1 THR A 33 3.735 -20.087 -5.195 1.00 0.00 H
|
| 540 |
+
ATOM 539 HG21 THR A 33 4.216 -18.570 -7.062 1.00 0.00 H
|
| 541 |
+
ATOM 540 HG22 THR A 33 5.730 -18.500 -7.520 1.00 0.00 H
|
| 542 |
+
ATOM 541 HG23 THR A 33 4.859 -19.779 -7.857 1.00 0.00 H
|
| 543 |
+
ATOM 542 N TRP A 34 8.057 -20.180 -4.072 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA TRP A 34 8.476 -20.399 -2.693 1.00 0.00 C
|
| 545 |
+
ATOM 544 C TRP A 34 7.419 -19.822 -1.762 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 34 7.058 -18.646 -1.878 1.00 0.00 O
|
| 547 |
+
ATOM 546 CB TRP A 34 9.832 -19.747 -2.424 1.00 0.00 C
|
| 548 |
+
ATOM 547 CG TRP A 34 11.004 -20.467 -3.021 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD1 TRP A 34 11.649 -20.160 -4.181 1.00 0.00 C
|
| 550 |
+
ATOM 549 CD2 TRP A 34 11.676 -21.608 -2.477 1.00 0.00 C
|
| 551 |
+
ATOM 550 NE1 TRP A 34 12.680 -21.041 -4.397 1.00 0.00 N
|
| 552 |
+
ATOM 551 CE2 TRP A 34 12.719 -21.940 -3.364 1.00 0.00 C
|
| 553 |
+
ATOM 552 CE3 TRP A 34 11.500 -22.379 -1.324 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 34 13.579 -23.012 -3.137 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 34 12.354 -23.443 -1.102 1.00 0.00 C
|
| 556 |
+
ATOM 555 CH2 TRP A 34 13.380 -23.749 -2.003 1.00 0.00 C
|
| 557 |
+
ATOM 556 H TRP A 34 8.397 -19.480 -4.438 1.00 0.00 H
|
| 558 |
+
ATOM 557 HA TRP A 34 8.570 -21.351 -2.535 1.00 0.00 H
|
| 559 |
+
ATOM 558 HB2 TRP A 34 9.815 -18.841 -2.769 1.00 0.00 H
|
| 560 |
+
ATOM 559 HB3 TRP A 34 9.962 -19.683 -1.465 1.00 0.00 H
|
| 561 |
+
ATOM 560 HD1 TRP A 34 11.424 -19.456 -4.745 1.00 0.00 H
|
| 562 |
+
ATOM 561 HE1 TRP A 34 13.214 -21.030 -5.071 1.00 0.00 H
|
| 563 |
+
ATOM 562 HE3 TRP A 34 10.822 -22.180 -0.719 1.00 0.00 H
|
| 564 |
+
ATOM 563 HZ2 TRP A 34 14.262 -23.218 -3.734 1.00 0.00 H
|
| 565 |
+
ATOM 564 HZ3 TRP A 34 12.245 -23.965 -0.340 1.00 0.00 H
|
| 566 |
+
ATOM 565 HH2 TRP A 34 13.940 -24.471 -1.826 1.00 0.00 H
|
| 567 |
+
ATOM 566 N GLU A 35 6.916 -20.645 -0.845 1.00 0.00 N
|
| 568 |
+
ATOM 567 CA GLU A 35 5.916 -20.194 0.103 1.00 0.00 C
|
| 569 |
+
ATOM 568 C GLU A 35 6.381 -20.502 1.519 1.00 0.00 C
|
| 570 |
+
ATOM 569 O GLU A 35 6.875 -21.604 1.787 1.00 0.00 O
|
| 571 |
+
ATOM 570 CB GLU A 35 4.557 -20.866 -0.156 1.00 0.00 C
|
| 572 |
+
ATOM 571 CG GLU A 35 4.020 -20.689 -1.578 1.00 0.00 C
|
| 573 |
+
ATOM 572 CD GLU A 35 3.603 -19.262 -1.870 1.00 0.00 C
|
| 574 |
+
ATOM 573 OE1 GLU A 35 3.385 -18.500 -0.907 1.00 0.00 O
|
| 575 |
+
ATOM 574 OE2 GLU A 35 3.496 -18.901 -3.060 1.00 0.00 O
|
| 576 |
+
ATOM 575 H GLU A 35 7.145 -21.470 -0.759 1.00 0.00 H
|
| 577 |
+
ATOM 576 HA GLU A 35 5.804 -19.237 -0.006 1.00 0.00 H
|
| 578 |
+
ATOM 577 HB2 GLU A 35 4.637 -21.814 0.031 1.00 0.00 H
|
| 579 |
+
ATOM 578 HB3 GLU A 35 3.908 -20.508 0.469 1.00 0.00 H
|
| 580 |
+
ATOM 579 HG2 GLU A 35 4.701 -20.960 -2.213 1.00 0.00 H
|
| 581 |
+
ATOM 580 HG3 GLU A 35 3.260 -21.278 -1.709 1.00 0.00 H
|
| 582 |
+
ATOM 581 N PRO A 36 6.245 -19.549 2.438 1.00 0.00 N
|
| 583 |
+
ATOM 582 CA PRO A 36 6.569 -19.828 3.843 1.00 0.00 C
|
| 584 |
+
ATOM 583 C PRO A 36 5.699 -20.947 4.395 1.00 0.00 C
|
| 585 |
+
ATOM 584 O PRO A 36 4.591 -21.194 3.915 1.00 0.00 O
|
| 586 |
+
ATOM 585 CB PRO A 36 6.287 -18.494 4.547 1.00 0.00 C
|
| 587 |
+
ATOM 586 CG PRO A 36 5.427 -17.717 3.594 1.00 0.00 C
|
| 588 |
+
ATOM 587 CD PRO A 36 5.850 -18.149 2.223 1.00 0.00 C
|
| 589 |
+
ATOM 588 HA PRO A 36 7.482 -20.131 3.969 1.00 0.00 H
|
| 590 |
+
ATOM 589 HB2 PRO A 36 5.834 -18.634 5.393 1.00 0.00 H
|
| 591 |
+
ATOM 590 HB3 PRO A 36 7.111 -18.020 4.741 1.00 0.00 H
|
| 592 |
+
ATOM 591 HG2 PRO A 36 4.487 -17.902 3.743 1.00 0.00 H
|
| 593 |
+
ATOM 592 HG3 PRO A 36 5.550 -16.762 3.712 1.00 0.00 H
|
| 594 |
+
ATOM 593 HD2 PRO A 36 5.127 -18.072 1.581 1.00 0.00 H
|
| 595 |
+
ATOM 594 HD3 PRO A 36 6.586 -17.614 1.887 1.00 0.00 H
|
| 596 |
+
ATOM 595 N GLU A 37 6.219 -21.627 5.422 1.00 0.00 N
|
| 597 |
+
ATOM 596 CA GLU A 37 5.557 -22.824 5.932 1.00 0.00 C
|
| 598 |
+
ATOM 597 C GLU A 37 4.175 -22.520 6.497 1.00 0.00 C
|
| 599 |
+
ATOM 598 O GLU A 37 3.312 -23.404 6.526 1.00 0.00 O
|
| 600 |
+
ATOM 599 CB GLU A 37 6.431 -23.496 6.993 1.00 0.00 C
|
| 601 |
+
ATOM 600 CG GLU A 37 6.729 -22.629 8.200 1.00 0.00 C
|
| 602 |
+
ATOM 601 CD GLU A 37 7.576 -23.345 9.237 1.00 0.00 C
|
| 603 |
+
ATOM 602 OE1 GLU A 37 7.865 -24.546 9.050 1.00 0.00 O
|
| 604 |
+
ATOM 603 OE2 GLU A 37 7.953 -22.704 10.241 1.00 0.00 O
|
| 605 |
+
ATOM 604 H GLU A 37 6.945 -21.413 5.830 1.00 0.00 H
|
| 606 |
+
ATOM 605 HA GLU A 37 5.434 -23.430 5.185 1.00 0.00 H
|
| 607 |
+
ATOM 606 HB2 GLU A 37 5.991 -24.307 7.292 1.00 0.00 H
|
| 608 |
+
ATOM 607 HB3 GLU A 37 7.270 -23.762 6.584 1.00 0.00 H
|
| 609 |
+
ATOM 608 HG2 GLU A 37 7.188 -21.825 7.911 1.00 0.00 H
|
| 610 |
+
ATOM 609 HG3 GLU A 37 5.894 -22.348 8.607 1.00 0.00 H
|
| 611 |
+
ATOM 610 N GLU A 38 3.944 -21.284 6.947 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA GLU A 38 2.631 -20.927 7.475 1.00 0.00 C
|
| 613 |
+
ATOM 612 C GLU A 38 1.564 -20.972 6.387 1.00 0.00 C
|
| 614 |
+
ATOM 613 O GLU A 38 0.383 -21.180 6.685 1.00 0.00 O
|
| 615 |
+
ATOM 614 CB GLU A 38 2.688 -19.540 8.119 1.00 0.00 C
|
| 616 |
+
ATOM 615 CG GLU A 38 2.697 -18.388 7.122 1.00 0.00 C
|
| 617 |
+
ATOM 616 CD GLU A 38 3.562 -17.227 7.569 1.00 0.00 C
|
| 618 |
+
ATOM 617 OE1 GLU A 38 4.549 -17.468 8.293 1.00 0.00 O
|
| 619 |
+
ATOM 618 OE2 GLU A 38 3.256 -16.074 7.196 1.00 0.00 O
|
| 620 |
+
ATOM 619 H GLU A 38 4.525 -20.650 6.955 1.00 0.00 H
|
| 621 |
+
ATOM 620 HA GLU A 38 2.387 -21.579 8.150 1.00 0.00 H
|
| 622 |
+
ATOM 621 HB2 GLU A 38 1.925 -19.437 8.710 1.00 0.00 H
|
| 623 |
+
ATOM 622 HB3 GLU A 38 3.484 -19.483 8.671 1.00 0.00 H
|
| 624 |
+
ATOM 623 HG2 GLU A 38 3.015 -18.711 6.265 1.00 0.00 H
|
| 625 |
+
ATOM 624 HG3 GLU A 38 1.789 -18.075 6.988 1.00 0.00 H
|
| 626 |
+
ATOM 625 N ASN A 39 1.962 -20.788 5.124 1.00 0.00 N
|
| 627 |
+
ATOM 626 CA ASN A 39 1.022 -20.843 4.011 1.00 0.00 C
|
| 628 |
+
ATOM 627 C ASN A 39 0.603 -22.266 3.672 1.00 0.00 C
|
| 629 |
+
ATOM 628 O ASN A 39 -0.380 -22.452 2.947 1.00 0.00 O
|
| 630 |
+
ATOM 629 CB ASN A 39 1.639 -20.196 2.767 1.00 0.00 C
|
| 631 |
+
ATOM 630 CG ASN A 39 1.566 -18.685 2.789 1.00 0.00 C
|
| 632 |
+
ATOM 631 OD1 ASN A 39 1.291 -18.079 3.821 1.00 0.00 O
|
| 633 |
+
ATOM 632 ND2 ASN A 39 1.819 -18.066 1.642 1.00 0.00 N
|
| 634 |
+
ATOM 633 H ASN A 39 2.776 -20.630 4.895 1.00 0.00 H
|
| 635 |
+
ATOM 634 HA ASN A 39 0.231 -20.356 4.289 1.00 0.00 H
|
| 636 |
+
ATOM 635 HB2 ASN A 39 2.567 -20.469 2.693 1.00 0.00 H
|
| 637 |
+
ATOM 636 HB3 ASN A 39 1.183 -20.525 1.977 1.00 0.00 H
|
| 638 |
+
ATOM 637 HD21 ASN A 39 1.794 -17.207 1.602 1.00 0.00 H
|
| 639 |
+
ATOM 638 HD22 ASN A 39 2.008 -18.524 0.939 1.00 0.00 H
|
| 640 |
+
ATOM 639 N LEU A 40 1.317 -23.267 4.175 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA LEU A 40 1.177 -24.631 3.687 1.00 0.00 C
|
| 642 |
+
ATOM 641 C LEU A 40 0.159 -25.413 4.504 1.00 0.00 C
|
| 643 |
+
ATOM 642 O LEU A 40 0.181 -25.397 5.738 1.00 0.00 O
|
| 644 |
+
ATOM 643 CB LEU A 40 2.529 -25.349 3.711 1.00 0.00 C
|
| 645 |
+
ATOM 644 CG LEU A 40 3.428 -25.180 2.477 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 LEU A 40 3.669 -23.718 2.136 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 LEU A 40 4.752 -25.891 2.665 1.00 0.00 C
|
| 648 |
+
ATOM 647 H LEU A 40 1.894 -23.174 4.806 1.00 0.00 H
|
| 649 |
+
ATOM 648 HA LEU A 40 0.857 -24.584 2.772 1.00 0.00 H
|
| 650 |
+
ATOM 649 HB2 LEU A 40 3.021 -25.040 4.488 1.00 0.00 H
|
| 651 |
+
ATOM 650 HB3 LEU A 40 2.365 -26.297 3.838 1.00 0.00 H
|
| 652 |
+
ATOM 651 HG LEU A 40 2.955 -25.584 1.733 1.00 0.00 H
|
| 653 |
+
ATOM 652 HD11 LEU A 40 4.239 -23.658 1.354 1.00 0.00 H
|
| 654 |
+
ATOM 653 HD12 LEU A 40 2.821 -23.284 1.952 1.00 0.00 H
|
| 655 |
+
ATOM 654 HD13 LEU A 40 4.101 -23.278 2.885 1.00 0.00 H
|
| 656 |
+
ATOM 655 HD21 LEU A 40 5.300 -25.769 1.874 1.00 0.00 H
|
| 657 |
+
ATOM 656 HD22 LEU A 40 5.211 -25.522 3.436 1.00 0.00 H
|
| 658 |
+
ATOM 657 HD23 LEU A 40 4.594 -26.838 2.806 1.00 0.00 H
|
| 659 |
+
ATOM 658 N ASP A 41 -0.742 -26.088 3.798 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA ASP A 41 -1.679 -27.038 4.380 1.00 0.00 C
|
| 661 |
+
ATOM 660 C ASP A 41 -1.564 -28.372 3.659 1.00 0.00 C
|
| 662 |
+
ATOM 661 O ASP A 41 -2.563 -28.998 3.292 1.00 0.00 O
|
| 663 |
+
ATOM 662 CB ASP A 41 -3.110 -26.507 4.332 1.00 0.00 C
|
| 664 |
+
ATOM 663 CG ASP A 41 -4.063 -27.317 5.194 1.00 0.00 C
|
| 665 |
+
ATOM 664 OD1 ASP A 41 -3.588 -28.181 5.961 1.00 0.00 O
|
| 666 |
+
ATOM 665 OD2 ASP A 41 -5.287 -27.094 5.099 1.00 0.00 O
|
| 667 |
+
ATOM 666 H ASP A 41 -0.826 -26.003 2.946 1.00 0.00 H
|
| 668 |
+
ATOM 667 HA ASP A 41 -1.454 -27.165 5.315 1.00 0.00 H
|
| 669 |
+
ATOM 668 HB2 ASP A 41 -3.119 -25.583 4.627 1.00 0.00 H
|
| 670 |
+
ATOM 669 HB3 ASP A 41 -3.424 -26.515 3.414 1.00 0.00 H
|
| 671 |
+
ATOM 670 N CYS A 42 -0.331 -28.811 3.421 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA CYS A 42 -0.045 -30.079 2.753 1.00 0.00 C
|
| 673 |
+
ATOM 672 C CYS A 42 1.004 -30.831 3.560 1.00 0.00 C
|
| 674 |
+
ATOM 673 O CYS A 42 2.150 -30.992 3.121 1.00 0.00 O
|
| 675 |
+
ATOM 674 CB CYS A 42 0.421 -29.847 1.316 1.00 0.00 C
|
| 676 |
+
ATOM 675 SG CYS A 42 1.695 -28.576 1.146 1.00 0.00 S
|
| 677 |
+
ATOM 676 H CYS A 42 0.374 -28.374 3.647 1.00 0.00 H
|
| 678 |
+
ATOM 677 HA CYS A 42 -0.854 -30.612 2.705 1.00 0.00 H
|
| 679 |
+
ATOM 678 HB2 CYS A 42 0.762 -30.682 0.958 1.00 0.00 H
|
| 680 |
+
ATOM 679 HB3 CYS A 42 -0.344 -29.598 0.775 1.00 0.00 H
|
| 681 |
+
ATOM 680 HG CYS A 42 2.628 -28.847 1.850 1.00 0.00 H
|
| 682 |
+
ATOM 681 N PRO A 43 0.645 -31.304 4.757 1.00 0.00 N
|
| 683 |
+
ATOM 682 CA PRO A 43 1.640 -32.000 5.588 1.00 0.00 C
|
| 684 |
+
ATOM 683 C PRO A 43 2.156 -33.278 4.955 1.00 0.00 C
|
| 685 |
+
ATOM 684 O PRO A 43 3.342 -33.602 5.091 1.00 0.00 O
|
| 686 |
+
ATOM 685 CB PRO A 43 0.870 -32.276 6.887 1.00 0.00 C
|
| 687 |
+
ATOM 686 CG PRO A 43 -0.566 -32.304 6.473 1.00 0.00 C
|
| 688 |
+
ATOM 687 CD PRO A 43 -0.687 -31.277 5.388 1.00 0.00 C
|
| 689 |
+
ATOM 688 HA PRO A 43 2.444 -31.473 5.718 1.00 0.00 H
|
| 690 |
+
ATOM 689 HB2 PRO A 43 1.139 -33.119 7.285 1.00 0.00 H
|
| 691 |
+
ATOM 690 HB3 PRO A 43 1.034 -31.585 7.548 1.00 0.00 H
|
| 692 |
+
ATOM 691 HG2 PRO A 43 -0.820 -33.183 6.152 1.00 0.00 H
|
| 693 |
+
ATOM 692 HG3 PRO A 43 -1.149 -32.095 7.219 1.00 0.00 H
|
| 694 |
+
ATOM 693 HD2 PRO A 43 -1.388 -31.502 4.757 1.00 0.00 H
|
| 695 |
+
ATOM 694 HD3 PRO A 43 -0.898 -30.400 5.745 1.00 0.00 H
|
| 696 |
+
ATOM 695 N ASP A 44 1.286 -34.016 4.263 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA ASP A 44 1.709 -35.252 3.614 1.00 0.00 C
|
| 698 |
+
ATOM 697 C ASP A 44 2.789 -34.988 2.573 1.00 0.00 C
|
| 699 |
+
ATOM 698 O ASP A 44 3.749 -35.758 2.455 1.00 0.00 O
|
| 700 |
+
ATOM 699 CB ASP A 44 0.502 -35.942 2.981 1.00 0.00 C
|
| 701 |
+
ATOM 700 CG ASP A 44 -0.557 -36.312 4.001 1.00 0.00 C
|
| 702 |
+
ATOM 701 OD1 ASP A 44 -0.371 -37.317 4.718 1.00 0.00 O
|
| 703 |
+
ATOM 702 OD2 ASP A 44 -1.568 -35.584 4.098 1.00 0.00 O
|
| 704 |
+
ATOM 703 H ASP A 44 0.455 -33.819 4.159 1.00 0.00 H
|
| 705 |
+
ATOM 704 HA ASP A 44 2.091 -35.838 4.286 1.00 0.00 H
|
| 706 |
+
ATOM 705 HB2 ASP A 44 0.112 -35.357 2.313 1.00 0.00 H
|
| 707 |
+
ATOM 706 HB3 ASP A 44 0.796 -36.743 2.520 1.00 0.00 H
|
| 708 |
+
ATOM 707 N LEU A 45 2.654 -33.899 1.812 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA LEU A 45 3.650 -33.578 0.796 1.00 0.00 C
|
| 710 |
+
ATOM 709 C LEU A 45 4.938 -33.050 1.418 1.00 0.00 C
|
| 711 |
+
ATOM 710 O LEU A 45 6.030 -33.310 0.899 1.00 0.00 O
|
| 712 |
+
ATOM 711 CB LEU A 45 3.082 -32.565 -0.201 1.00 0.00 C
|
| 713 |
+
ATOM 712 CG LEU A 45 1.968 -33.057 -1.128 1.00 0.00 C
|
| 714 |
+
ATOM 713 CD1 LEU A 45 1.630 -31.995 -2.164 1.00 0.00 C
|
| 715 |
+
ATOM 714 CD2 LEU A 45 2.370 -34.360 -1.803 1.00 0.00 C
|
| 716 |
+
ATOM 715 H LEU A 45 2.001 -33.342 1.869 1.00 0.00 H
|
| 717 |
+
ATOM 716 HA LEU A 45 3.868 -34.397 0.325 1.00 0.00 H
|
| 718 |
+
ATOM 717 HB2 LEU A 45 2.745 -31.805 0.299 1.00 0.00 H
|
| 719 |
+
ATOM 718 HB3 LEU A 45 3.812 -32.241 -0.752 1.00 0.00 H
|
| 720 |
+
ATOM 719 HG LEU A 45 1.176 -33.225 -0.594 1.00 0.00 H
|
| 721 |
+
ATOM 720 HD11 LEU A 45 0.924 -32.321 -2.743 1.00 0.00 H
|
| 722 |
+
ATOM 721 HD12 LEU A 45 1.333 -31.188 -1.715 1.00 0.00 H
|
| 723 |
+
ATOM 722 HD13 LEU A 45 2.418 -31.798 -2.695 1.00 0.00 H
|
| 724 |
+
ATOM 723 HD21 LEU A 45 1.654 -34.657 -2.386 1.00 0.00 H
|
| 725 |
+
ATOM 724 HD22 LEU A 45 3.175 -34.219 -2.326 1.00 0.00 H
|
| 726 |
+
ATOM 725 HD23 LEU A 45 2.538 -35.036 -1.128 1.00 0.00 H
|
| 727 |
+
ATOM 726 N ILE A 46 4.832 -32.305 2.521 1.00 0.00 N
|
| 728 |
+
ATOM 727 CA ILE A 46 6.025 -31.824 3.215 1.00 0.00 C
|
| 729 |
+
ATOM 728 C ILE A 46 6.845 -32.999 3.730 1.00 0.00 C
|
| 730 |
+
ATOM 729 O ILE A 46 8.062 -33.072 3.523 1.00 0.00 O
|
| 731 |
+
ATOM 730 CB ILE A 46 5.639 -30.877 4.365 1.00 0.00 C
|
| 732 |
+
ATOM 731 CG1 ILE A 46 5.134 -29.538 3.831 1.00 0.00 C
|
| 733 |
+
ATOM 732 CG2 ILE A 46 6.828 -30.659 5.288 1.00 0.00 C
|
| 734 |
+
ATOM 733 CD1 ILE A 46 4.785 -28.560 4.932 1.00 0.00 C
|
| 735 |
+
ATOM 734 H ILE A 46 4.086 -32.070 2.879 1.00 0.00 H
|
| 736 |
+
ATOM 735 HA ILE A 46 6.569 -31.324 2.586 1.00 0.00 H
|
| 737 |
+
ATOM 736 HB ILE A 46 4.920 -31.291 4.867 1.00 0.00 H
|
| 738 |
+
ATOM 737 HG12 ILE A 46 5.813 -29.146 3.259 1.00 0.00 H
|
| 739 |
+
ATOM 738 HG13 ILE A 46 4.351 -29.690 3.279 1.00 0.00 H
|
| 740 |
+
ATOM 739 HG21 ILE A 46 6.573 -30.061 6.008 1.00 0.00 H
|
| 741 |
+
ATOM 740 HG22 ILE A 46 7.110 -31.510 5.659 1.00 0.00 H
|
| 742 |
+
ATOM 741 HG23 ILE A 46 7.560 -30.267 4.786 1.00 0.00 H
|
| 743 |
+
ATOM 742 HD11 ILE A 46 4.471 -27.730 4.540 1.00 0.00 H
|
| 744 |
+
ATOM 743 HD12 ILE A 46 4.088 -28.937 5.491 1.00 0.00 H
|
| 745 |
+
ATOM 744 HD13 ILE A 46 5.572 -28.385 5.471 1.00 0.00 H
|
| 746 |
+
ATOM 745 N ALA A 47 6.185 -33.930 4.423 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA ALA A 47 6.890 -35.065 5.008 1.00 0.00 C
|
| 748 |
+
ATOM 747 C ALA A 47 7.517 -35.942 3.934 1.00 0.00 C
|
| 749 |
+
ATOM 748 O ALA A 47 8.640 -36.432 4.101 1.00 0.00 O
|
| 750 |
+
ATOM 749 CB ALA A 47 5.936 -35.883 5.877 1.00 0.00 C
|
| 751 |
+
ATOM 750 H ALA A 47 5.337 -33.921 4.563 1.00 0.00 H
|
| 752 |
+
ATOM 751 HA ALA A 47 7.607 -34.721 5.563 1.00 0.00 H
|
| 753 |
+
ATOM 752 HB1 ALA A 47 6.413 -36.635 6.262 1.00 0.00 H
|
| 754 |
+
ATOM 753 HB2 ALA A 47 5.586 -35.324 6.589 1.00 0.00 H
|
| 755 |
+
ATOM 754 HB3 ALA A 47 5.202 -36.210 5.333 1.00 0.00 H
|
| 756 |
+
ATOM 755 N GLU A 48 6.804 -36.154 2.823 1.00 0.00 N
|
| 757 |
+
ATOM 756 CA GLU A 48 7.357 -36.939 1.724 1.00 0.00 C
|
| 758 |
+
ATOM 757 C GLU A 48 8.653 -36.328 1.212 1.00 0.00 C
|
| 759 |
+
ATOM 758 O GLU A 48 9.625 -37.046 0.952 1.00 0.00 O
|
| 760 |
+
ATOM 759 CB GLU A 48 6.340 -37.049 0.589 1.00 0.00 C
|
| 761 |
+
ATOM 760 CG GLU A 48 5.206 -38.024 0.849 1.00 0.00 C
|
| 762 |
+
ATOM 761 CD GLU A 48 4.151 -37.982 -0.240 1.00 0.00 C
|
| 763 |
+
ATOM 762 OE1 GLU A 48 3.008 -38.416 0.018 1.00 0.00 O
|
| 764 |
+
ATOM 763 OE2 GLU A 48 4.465 -37.509 -1.353 1.00 0.00 O
|
| 765 |
+
ATOM 764 H GLU A 48 6.009 -35.855 2.690 1.00 0.00 H
|
| 766 |
+
ATOM 765 HA GLU A 48 7.555 -37.828 2.058 1.00 0.00 H
|
| 767 |
+
ATOM 766 HB2 GLU A 48 5.964 -36.171 0.421 1.00 0.00 H
|
| 768 |
+
ATOM 767 HB3 GLU A 48 6.803 -37.318 -0.220 1.00 0.00 H
|
| 769 |
+
ATOM 768 HG2 GLU A 48 5.564 -38.923 0.915 1.00 0.00 H
|
| 770 |
+
ATOM 769 HG3 GLU A 48 4.795 -37.819 1.703 1.00 0.00 H
|
| 771 |
+
ATOM 770 N PHE A 49 8.687 -35.003 1.066 1.00 0.00 N
|
| 772 |
+
ATOM 771 CA PHE A 49 9.900 -34.346 0.593 1.00 0.00 C
|
| 773 |
+
ATOM 772 C PHE A 49 11.041 -34.507 1.589 1.00 0.00 C
|
| 774 |
+
ATOM 773 O PHE A 49 12.160 -34.878 1.214 1.00 0.00 O
|
| 775 |
+
ATOM 774 CB PHE A 49 9.638 -32.865 0.336 1.00 0.00 C
|
| 776 |
+
ATOM 775 CG PHE A 49 10.892 -32.053 0.237 1.00 0.00 C
|
| 777 |
+
ATOM 776 CD1 PHE A 49 11.691 -32.129 -0.891 1.00 0.00 C
|
| 778 |
+
ATOM 777 CD2 PHE A 49 11.287 -31.231 1.280 1.00 0.00 C
|
| 779 |
+
ATOM 778 CE1 PHE A 49 12.854 -31.393 -0.983 1.00 0.00 C
|
| 780 |
+
ATOM 779 CE2 PHE A 49 12.449 -30.491 1.193 1.00 0.00 C
|
| 781 |
+
ATOM 780 CZ PHE A 49 13.234 -30.574 0.062 1.00 0.00 C
|
| 782 |
+
ATOM 781 H PHE A 49 8.029 -34.476 1.233 1.00 0.00 H
|
| 783 |
+
ATOM 782 HA PHE A 49 10.161 -34.772 -0.239 1.00 0.00 H
|
| 784 |
+
ATOM 783 HB2 PHE A 49 9.132 -32.770 -0.486 1.00 0.00 H
|
| 785 |
+
ATOM 784 HB3 PHE A 49 9.086 -32.511 1.051 1.00 0.00 H
|
| 786 |
+
ATOM 785 HD1 PHE A 49 11.441 -32.683 -1.595 1.00 0.00 H
|
| 787 |
+
ATOM 786 HD2 PHE A 49 10.764 -31.177 2.047 1.00 0.00 H
|
| 788 |
+
ATOM 787 HE1 PHE A 49 13.381 -31.448 -1.747 1.00 0.00 H
|
| 789 |
+
ATOM 788 HE2 PHE A 49 12.702 -29.937 1.896 1.00 0.00 H
|
| 790 |
+
ATOM 789 HZ PHE A 49 14.019 -30.079 0.003 1.00 0.00 H
|
| 791 |
+
ATOM 790 N LEU A 50 10.779 -34.209 2.863 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA LEU A 50 11.829 -34.270 3.874 1.00 0.00 C
|
| 793 |
+
ATOM 792 C LEU A 50 12.362 -35.689 4.021 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LEU A 50 13.576 -35.905 4.101 1.00 0.00 O
|
| 795 |
+
ATOM 794 CB LEU A 50 11.299 -33.746 5.208 1.00 0.00 C
|
| 796 |
+
ATOM 795 CG LEU A 50 10.999 -32.246 5.228 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD1 LEU A 50 10.303 -31.851 6.513 1.00 0.00 C
|
| 798 |
+
ATOM 797 CD2 LEU A 50 12.280 -31.450 5.052 1.00 0.00 C
|
| 799 |
+
ATOM 798 H LEU A 50 10.007 -33.972 3.158 1.00 0.00 H
|
| 800 |
+
ATOM 799 HA LEU A 50 12.566 -33.707 3.590 1.00 0.00 H
|
| 801 |
+
ATOM 800 HB2 LEU A 50 10.489 -34.229 5.433 1.00 0.00 H
|
| 802 |
+
ATOM 801 HB3 LEU A 50 11.949 -33.943 5.901 1.00 0.00 H
|
| 803 |
+
ATOM 802 HG LEU A 50 10.404 -32.045 4.489 1.00 0.00 H
|
| 804 |
+
ATOM 803 HD11 LEU A 50 10.123 -30.898 6.504 1.00 0.00 H
|
| 805 |
+
ATOM 804 HD12 LEU A 50 9.467 -32.337 6.591 1.00 0.00 H
|
| 806 |
+
ATOM 805 HD13 LEU A 50 10.872 -32.065 7.269 1.00 0.00 H
|
| 807 |
+
ATOM 806 HD21 LEU A 50 12.077 -30.502 5.066 1.00 0.00 H
|
| 808 |
+
ATOM 807 HD22 LEU A 50 12.893 -31.660 5.774 1.00 0.00 H
|
| 809 |
+
ATOM 808 HD23 LEU A 50 12.690 -31.679 4.203 1.00 0.00 H
|
| 810 |
+
ATOM 809 N GLN A 51 11.463 -36.674 4.057 1.00 0.00 N
|
| 811 |
+
ATOM 810 CA GLN A 51 11.896 -38.066 4.037 1.00 0.00 C
|
| 812 |
+
ATOM 811 C GLN A 51 12.698 -38.374 2.781 1.00 0.00 C
|
| 813 |
+
ATOM 812 O GLN A 51 13.546 -39.274 2.787 1.00 0.00 O
|
| 814 |
+
ATOM 813 CB GLN A 51 10.683 -38.996 4.129 1.00 0.00 C
|
| 815 |
+
ATOM 814 CG GLN A 51 9.938 -38.963 5.461 1.00 0.00 C
|
| 816 |
+
ATOM 815 CD GLN A 51 8.616 -39.710 5.400 1.00 0.00 C
|
| 817 |
+
ATOM 816 OE1 GLN A 51 8.148 -40.075 4.322 1.00 0.00 O
|
| 818 |
+
ATOM 817 NE2 GLN A 51 8.009 -39.942 6.559 1.00 0.00 N
|
| 819 |
+
ATOM 818 H GLN A 51 10.612 -36.558 4.093 1.00 0.00 H
|
| 820 |
+
ATOM 819 HA GLN A 51 12.470 -38.214 4.805 1.00 0.00 H
|
| 821 |
+
ATOM 820 HB2 GLN A 51 10.061 -38.764 3.421 1.00 0.00 H
|
| 822 |
+
ATOM 821 HB3 GLN A 51 10.977 -39.905 3.962 1.00 0.00 H
|
| 823 |
+
ATOM 822 HG2 GLN A 51 10.496 -39.353 6.151 1.00 0.00 H
|
| 824 |
+
ATOM 823 HG3 GLN A 51 9.775 -38.041 5.716 1.00 0.00 H
|
| 825 |
+
ATOM 824 HE21 GLN A 51 8.366 -39.672 7.293 1.00 0.00 H
|
| 826 |
+
ATOM 825 HE22 GLN A 51 7.259 -40.362 6.575 1.00 0.00 H
|
| 827 |
+
ATOM 826 N SER A 52 12.461 -37.629 1.701 1.00 0.00 N
|
| 828 |
+
ATOM 827 CA SER A 52 13.102 -37.945 0.433 1.00 0.00 C
|
| 829 |
+
ATOM 828 C SER A 52 14.515 -37.384 0.332 1.00 0.00 C
|
| 830 |
+
ATOM 829 O SER A 52 15.280 -37.832 -0.529 1.00 0.00 O
|
| 831 |
+
ATOM 830 CB SER A 52 12.254 -37.426 -0.725 1.00 0.00 C
|
| 832 |
+
ATOM 831 OG SER A 52 12.616 -38.064 -1.934 1.00 0.00 O
|
| 833 |
+
ATOM 832 H SER A 52 11.939 -36.946 1.684 1.00 0.00 H
|
| 834 |
+
ATOM 833 HA SER A 52 13.174 -38.911 0.385 1.00 0.00 H
|
| 835 |
+
ATOM 834 HB2 SER A 52 11.315 -37.582 -0.540 1.00 0.00 H
|
| 836 |
+
ATOM 835 HB3 SER A 52 12.370 -36.467 -0.813 1.00 0.00 H
|
| 837 |
+
ATOM 836 HG SER A 52 13.453 -38.092 -1.997 1.00 0.00 H
|
| 838 |
+
ATOM 837 N GLN A 53 14.875 -36.407 1.171 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA GLN A 53 16.272 -35.979 1.226 1.00 0.00 C
|
| 840 |
+
ATOM 839 C GLN A 53 17.168 -37.143 1.610 1.00 0.00 C
|
| 841 |
+
ATOM 840 O GLN A 53 18.194 -37.393 0.966 1.00 0.00 O
|
| 842 |
+
ATOM 841 CB GLN A 53 16.478 -34.843 2.231 1.00 0.00 C
|
| 843 |
+
ATOM 842 CG GLN A 53 15.329 -33.894 2.425 1.00 0.00 C
|
| 844 |
+
ATOM 843 CD GLN A 53 15.397 -33.221 3.788 1.00 0.00 C
|
| 845 |
+
ATOM 844 OE1 GLN A 53 15.363 -33.886 4.826 1.00 0.00 O
|
| 846 |
+
ATOM 845 NE2 GLN A 53 15.493 -31.899 3.791 1.00 0.00 N
|
| 847 |
+
ATOM 846 H GLN A 53 14.341 -35.991 1.702 1.00 0.00 H
|
| 848 |
+
ATOM 847 HA GLN A 53 16.506 -35.657 0.341 1.00 0.00 H
|
| 849 |
+
ATOM 848 HB2 GLN A 53 16.694 -35.236 3.091 1.00 0.00 H
|
| 850 |
+
ATOM 849 HB3 GLN A 53 17.251 -34.328 1.951 1.00 0.00 H
|
| 851 |
+
ATOM 850 HG2 GLN A 53 15.341 -33.220 1.727 1.00 0.00 H
|
| 852 |
+
ATOM 851 HG3 GLN A 53 14.491 -34.375 2.340 1.00 0.00 H
|
| 853 |
+
ATOM 852 HE21 GLN A 53 15.514 -31.468 3.047 1.00 0.00 H
|
| 854 |
+
ATOM 853 HE22 GLN A 53 15.534 -31.473 4.537 1.00 0.00 H
|
| 855 |
+
ATOM 854 N LYS A 54 16.803 -37.861 2.662 1.00 0.00 N
|
| 856 |
+
ATOM 855 CA LYS A 54 17.611 -38.981 3.112 1.00 0.00 C
|
| 857 |
+
ATOM 856 C LYS A 54 16.898 -40.319 2.970 1.00 0.00 C
|
| 858 |
+
ATOM 857 O LYS A 54 16.424 -40.676 1.893 1.00 0.00 O
|
| 859 |
+
ATOM 858 CB LYS A 54 18.027 -38.809 4.571 1.00 0.00 C
|
| 860 |
+
ATOM 859 H LYS A 54 16.094 -37.717 3.127 1.00 0.00 H
|
| 861 |
+
ATOM 860 HA LYS A 54 18.393 -38.986 2.538 1.00 0.00 H
|
| 862 |
+
ATOM 861 CG LYS A 54 19.357 -38.267 5.055 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD LYS A 54 19.143 -38.600 6.545 1.00 0.00 C
|
| 864 |
+
ATOM 863 CE LYS A 54 20.421 -38.153 7.197 1.00 0.00 C
|
| 865 |
+
ATOM 864 NZ LYS A 54 21.363 -39.290 7.362 1.00 0.00 N
|
| 866 |
+
ATOM 865 OXT LYS A 54 17.165 -40.515 4.223 1.00 0.00 O
|
| 867 |
+
TER 866 LYS A 54
|
| 868 |
+
END
|
6d08/6d08_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,208 @@
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|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6d08_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -12.091 -3.322 1.554 1.00 0.00 N1+
|
| 3 |
+
HETATM 2 C1 UNL 1 -12.247 -3.042 0.150 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -11.314 -2.009 -0.351 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 -11.408 -1.707 -1.567 1.00 0.00 O
|
| 6 |
+
HETATM 5 C3 UNL 1 -13.673 -2.785 -0.263 1.00 0.00 C
|
| 7 |
+
HETATM 6 N2 UNL 1 -10.340 -1.348 0.432 1.00 0.00 N
|
| 8 |
+
HETATM 7 C4 UNL 1 -9.433 -0.336 -0.089 1.00 0.00 C
|
| 9 |
+
HETATM 8 C5 UNL 1 -8.065 -0.835 -0.074 1.00 0.00 C
|
| 10 |
+
HETATM 9 O2 UNL 1 -7.824 -2.018 0.361 1.00 0.00 O
|
| 11 |
+
HETATM 10 C6 UNL 1 -9.641 1.003 0.568 1.00 0.00 C
|
| 12 |
+
HETATM 11 C7 UNL 1 -11.054 1.502 0.345 1.00 0.00 C
|
| 13 |
+
HETATM 12 C8 UNL 1 -11.231 2.825 1.008 1.00 0.00 C
|
| 14 |
+
HETATM 13 C9 UNL 1 -10.300 3.895 0.492 1.00 0.00 C
|
| 15 |
+
HETATM 14 N3 UNL 1 -10.598 5.120 1.232 1.00 0.00 N1+
|
| 16 |
+
HETATM 15 N4 UNL 1 -6.990 -0.022 -0.538 1.00 0.00 N
|
| 17 |
+
HETATM 16 C10 UNL 1 -5.650 -0.488 -0.545 1.00 0.00 C
|
| 18 |
+
HETATM 17 C11 UNL 1 -4.676 0.427 0.148 1.00 0.00 C
|
| 19 |
+
HETATM 18 O3 UNL 1 -5.020 1.557 0.591 1.00 0.00 O
|
| 20 |
+
HETATM 19 C12 UNL 1 -5.135 -0.999 -1.859 1.00 0.00 C
|
| 21 |
+
HETATM 20 C13 UNL 1 -5.135 -0.059 -3.000 1.00 0.00 C
|
| 22 |
+
HETATM 21 C14 UNL 1 -6.427 0.425 -3.476 1.00 0.00 C
|
| 23 |
+
HETATM 22 O4 UNL 1 -7.475 -0.194 -3.200 1.00 0.00 O
|
| 24 |
+
HETATM 23 N5 UNL 1 -6.521 1.600 -4.261 1.00 0.00 N
|
| 25 |
+
HETATM 24 N6 UNL 1 -3.336 0.024 0.320 1.00 0.00 N
|
| 26 |
+
HETATM 25 C15 UNL 1 -2.304 0.807 0.970 1.00 0.00 C
|
| 27 |
+
HETATM 26 C16 UNL 1 -1.182 0.952 0.050 1.00 0.00 C
|
| 28 |
+
HETATM 27 O5 UNL 1 -1.294 0.604 -1.178 1.00 0.00 O
|
| 29 |
+
HETATM 28 C17 UNL 1 -2.015 0.165 2.287 1.00 0.00 C
|
| 30 |
+
HETATM 29 O6 UNL 1 -1.024 0.778 3.018 1.00 0.00 O
|
| 31 |
+
HETATM 30 C18 UNL 1 -1.735 -1.293 2.135 1.00 0.00 C
|
| 32 |
+
HETATM 31 N7 UNL 1 0.119 1.473 0.399 1.00 0.00 N
|
| 33 |
+
HETATM 32 C19 UNL 1 1.135 1.568 -0.638 1.00 0.00 C
|
| 34 |
+
HETATM 33 C20 UNL 1 1.781 0.207 -0.721 1.00 0.00 C
|
| 35 |
+
HETATM 34 O7 UNL 1 2.646 0.053 -1.613 1.00 0.00 O
|
| 36 |
+
HETATM 35 C21 UNL 1 2.088 2.683 -0.497 1.00 0.00 C
|
| 37 |
+
HETATM 36 N8 UNL 1 1.415 -0.832 0.162 1.00 0.00 N
|
| 38 |
+
HETATM 37 C22 UNL 1 1.991 -2.161 0.090 1.00 0.00 C
|
| 39 |
+
HETATM 38 C23 UNL 1 3.440 -2.044 -0.063 1.00 0.00 C
|
| 40 |
+
HETATM 39 O8 UNL 1 4.199 -2.930 -0.576 1.00 0.00 O
|
| 41 |
+
HETATM 40 C24 UNL 1 1.289 -2.920 -0.952 1.00 0.00 C
|
| 42 |
+
HETATM 41 C25 UNL 1 1.644 -4.337 -1.188 1.00 0.00 C
|
| 43 |
+
HETATM 42 C26 UNL 1 1.388 -5.293 -0.079 1.00 0.00 C
|
| 44 |
+
HETATM 43 N9 UNL 1 2.045 -5.105 1.157 1.00 0.00 N
|
| 45 |
+
HETATM 44 C27 UNL 1 3.439 -5.306 1.332 1.00 0.00 C
|
| 46 |
+
HETATM 45 N10 UNL 1 4.157 -5.919 0.438 1.00 0.00 N
|
| 47 |
+
HETATM 46 N11 UNL 1 4.106 -4.844 2.500 1.00 0.00 N
|
| 48 |
+
HETATM 47 N12 UNL 1 4.118 -0.882 0.384 1.00 0.00 N
|
| 49 |
+
HETATM 48 C28 UNL 1 5.580 -0.770 0.222 1.00 0.00 C
|
| 50 |
+
HETATM 49 C29 UNL 1 6.190 -1.104 1.520 1.00 0.00 C
|
| 51 |
+
HETATM 50 O9 UNL 1 5.464 -1.189 2.545 1.00 0.00 O
|
| 52 |
+
HETATM 51 C30 UNL 1 5.878 0.582 -0.319 1.00 0.00 C
|
| 53 |
+
HETATM 52 C31 UNL 1 7.313 0.902 -0.539 1.00 0.00 C
|
| 54 |
+
HETATM 53 C32 UNL 1 7.419 2.313 -1.141 1.00 0.00 C
|
| 55 |
+
HETATM 54 C33 UNL 1 8.901 2.593 -1.323 1.00 0.00 C
|
| 56 |
+
HETATM 55 N13 UNL 1 9.086 3.904 -1.900 1.00 0.00 N1+
|
| 57 |
+
HETATM 56 C34 UNL 1 10.039 4.681 -1.141 1.00 0.00 C
|
| 58 |
+
HETATM 57 C35 UNL 1 11.437 4.497 -1.533 1.00 0.00 C
|
| 59 |
+
HETATM 58 C36 UNL 1 12.031 5.298 -2.485 1.00 0.00 C
|
| 60 |
+
HETATM 59 C37 UNL 1 13.346 5.131 -2.855 1.00 0.00 C
|
| 61 |
+
HETATM 60 C38 UNL 1 14.105 4.147 -2.275 1.00 0.00 C
|
| 62 |
+
HETATM 61 C39 UNL 1 13.514 3.332 -1.312 1.00 0.00 C
|
| 63 |
+
HETATM 62 C40 UNL 1 12.198 3.503 -0.945 1.00 0.00 C
|
| 64 |
+
HETATM 63 N14 UNL 1 7.567 -1.342 1.657 1.00 0.00 N
|
| 65 |
+
HETATM 64 C41 UNL 1 8.113 -1.677 2.951 1.00 0.00 C
|
| 66 |
+
HETATM 65 C42 UNL 1 9.281 -0.819 3.221 1.00 0.00 C
|
| 67 |
+
HETATM 66 O10 UNL 1 9.914 -0.941 4.298 1.00 0.00 O
|
| 68 |
+
HETATM 67 C43 UNL 1 8.570 -3.134 2.978 1.00 0.00 C
|
| 69 |
+
HETATM 68 O11 UNL 1 9.563 -3.352 2.002 1.00 0.00 O
|
| 70 |
+
HETATM 69 O12 UNL 1 9.707 0.128 2.314 1.00 0.00 O
|
| 71 |
+
HETATM 70 H1 UNL 1 -12.555 -4.247 1.729 1.00 0.00 H
|
| 72 |
+
HETATM 71 H2 UNL 1 -11.069 -3.447 1.723 1.00 0.00 H
|
| 73 |
+
HETATM 72 H3 UNL 1 -12.522 -2.629 2.187 1.00 0.00 H
|
| 74 |
+
HETATM 73 H4 UNL 1 -11.955 -4.000 -0.377 1.00 0.00 H
|
| 75 |
+
HETATM 74 H5 UNL 1 -13.660 -2.589 -1.351 1.00 0.00 H
|
| 76 |
+
HETATM 75 H6 UNL 1 -14.196 -2.043 0.338 1.00 0.00 H
|
| 77 |
+
HETATM 76 H7 UNL 1 -14.215 -3.759 -0.130 1.00 0.00 H
|
| 78 |
+
HETATM 77 H8 UNL 1 -10.264 -1.596 1.439 1.00 0.00 H
|
| 79 |
+
HETATM 78 H9 UNL 1 -9.734 -0.207 -1.172 1.00 0.00 H
|
| 80 |
+
HETATM 79 H10 UNL 1 -8.953 1.751 0.123 1.00 0.00 H
|
| 81 |
+
HETATM 80 H11 UNL 1 -9.443 0.987 1.649 1.00 0.00 H
|
| 82 |
+
HETATM 81 H12 UNL 1 -11.274 1.608 -0.741 1.00 0.00 H
|
| 83 |
+
HETATM 82 H13 UNL 1 -11.807 0.805 0.786 1.00 0.00 H
|
| 84 |
+
HETATM 83 H14 UNL 1 -12.282 3.202 0.826 1.00 0.00 H
|
| 85 |
+
HETATM 84 H15 UNL 1 -11.160 2.727 2.108 1.00 0.00 H
|
| 86 |
+
HETATM 85 H16 UNL 1 -10.471 4.100 -0.585 1.00 0.00 H
|
| 87 |
+
HETATM 86 H17 UNL 1 -9.239 3.676 0.692 1.00 0.00 H
|
| 88 |
+
HETATM 87 H18 UNL 1 -11.393 4.981 1.917 1.00 0.00 H
|
| 89 |
+
HETATM 88 H19 UNL 1 -10.944 5.860 0.578 1.00 0.00 H
|
| 90 |
+
HETATM 89 H20 UNL 1 -9.783 5.463 1.780 1.00 0.00 H
|
| 91 |
+
HETATM 90 H21 UNL 1 -7.230 0.943 -0.851 1.00 0.00 H
|
| 92 |
+
HETATM 91 H22 UNL 1 -5.652 -1.424 0.113 1.00 0.00 H
|
| 93 |
+
HETATM 92 H23 UNL 1 -4.126 -1.429 -1.690 1.00 0.00 H
|
| 94 |
+
HETATM 93 H24 UNL 1 -5.766 -1.919 -2.091 1.00 0.00 H
|
| 95 |
+
HETATM 94 H25 UNL 1 -4.569 -0.582 -3.836 1.00 0.00 H
|
| 96 |
+
HETATM 95 H26 UNL 1 -4.435 0.796 -2.750 1.00 0.00 H
|
| 97 |
+
HETATM 96 H27 UNL 1 -7.262 2.333 -4.122 1.00 0.00 H
|
| 98 |
+
HETATM 97 H28 UNL 1 -5.856 1.831 -5.047 1.00 0.00 H
|
| 99 |
+
HETATM 98 H29 UNL 1 -3.097 -0.946 -0.068 1.00 0.00 H
|
| 100 |
+
HETATM 99 H30 UNL 1 -2.788 1.796 1.196 1.00 0.00 H
|
| 101 |
+
HETATM 100 H31 UNL 1 -2.964 0.328 2.901 1.00 0.00 H
|
| 102 |
+
HETATM 101 H32 UNL 1 -1.029 0.400 3.932 1.00 0.00 H
|
| 103 |
+
HETATM 102 H33 UNL 1 -1.514 -1.547 1.061 1.00 0.00 H
|
| 104 |
+
HETATM 103 H34 UNL 1 -2.611 -1.898 2.424 1.00 0.00 H
|
| 105 |
+
HETATM 104 H35 UNL 1 -0.812 -1.616 2.699 1.00 0.00 H
|
| 106 |
+
HETATM 105 H36 UNL 1 0.286 1.764 1.370 1.00 0.00 H
|
| 107 |
+
HETATM 106 H37 UNL 1 0.549 1.711 -1.609 1.00 0.00 H
|
| 108 |
+
HETATM 107 H38 UNL 1 1.855 3.567 -1.145 1.00 0.00 H
|
| 109 |
+
HETATM 108 H39 UNL 1 3.130 2.391 -0.825 1.00 0.00 H
|
| 110 |
+
HETATM 109 H40 UNL 1 2.129 3.118 0.535 1.00 0.00 H
|
| 111 |
+
HETATM 110 H41 UNL 1 0.690 -0.587 0.897 1.00 0.00 H
|
| 112 |
+
HETATM 111 H42 UNL 1 1.831 -2.609 1.123 1.00 0.00 H
|
| 113 |
+
HETATM 112 H43 UNL 1 1.286 -2.413 -1.955 1.00 0.00 H
|
| 114 |
+
HETATM 113 H44 UNL 1 0.189 -2.914 -0.677 1.00 0.00 H
|
| 115 |
+
HETATM 114 H45 UNL 1 0.985 -4.682 -2.043 1.00 0.00 H
|
| 116 |
+
HETATM 115 H46 UNL 1 2.674 -4.469 -1.620 1.00 0.00 H
|
| 117 |
+
HETATM 116 H47 UNL 1 0.272 -5.379 0.026 1.00 0.00 H
|
| 118 |
+
HETATM 117 H48 UNL 1 1.674 -6.317 -0.483 1.00 0.00 H
|
| 119 |
+
HETATM 118 H49 UNL 1 1.505 -4.803 1.998 1.00 0.00 H
|
| 120 |
+
HETATM 119 H50 UNL 1 3.714 -6.280 -0.445 1.00 0.00 H
|
| 121 |
+
HETATM 120 H51 UNL 1 5.134 -4.598 2.507 1.00 0.00 H
|
| 122 |
+
HETATM 121 H52 UNL 1 3.568 -4.739 3.392 1.00 0.00 H
|
| 123 |
+
HETATM 122 H53 UNL 1 3.663 -0.069 0.847 1.00 0.00 H
|
| 124 |
+
HETATM 123 H54 UNL 1 5.900 -1.535 -0.552 1.00 0.00 H
|
| 125 |
+
HETATM 124 H55 UNL 1 5.370 0.650 -1.320 1.00 0.00 H
|
| 126 |
+
HETATM 125 H56 UNL 1 5.419 1.407 0.278 1.00 0.00 H
|
| 127 |
+
HETATM 126 H57 UNL 1 7.889 0.907 0.435 1.00 0.00 H
|
| 128 |
+
HETATM 127 H58 UNL 1 7.825 0.219 -1.234 1.00 0.00 H
|
| 129 |
+
HETATM 128 H59 UNL 1 6.994 3.079 -0.465 1.00 0.00 H
|
| 130 |
+
HETATM 129 H60 UNL 1 6.892 2.371 -2.101 1.00 0.00 H
|
| 131 |
+
HETATM 130 H61 UNL 1 9.405 2.630 -0.312 1.00 0.00 H
|
| 132 |
+
HETATM 131 H62 UNL 1 9.310 1.778 -1.930 1.00 0.00 H
|
| 133 |
+
HETATM 132 H63 UNL 1 8.154 4.377 -1.946 1.00 0.00 H
|
| 134 |
+
HETATM 133 H64 UNL 1 9.473 3.745 -2.860 1.00 0.00 H
|
| 135 |
+
HETATM 134 H65 UNL 1 9.967 4.456 -0.036 1.00 0.00 H
|
| 136 |
+
HETATM 135 H66 UNL 1 9.751 5.758 -1.309 1.00 0.00 H
|
| 137 |
+
HETATM 136 H67 UNL 1 11.455 6.073 -2.952 1.00 0.00 H
|
| 138 |
+
HETATM 137 H68 UNL 1 13.841 5.749 -3.597 1.00 0.00 H
|
| 139 |
+
HETATM 138 H69 UNL 1 15.152 3.969 -2.527 1.00 0.00 H
|
| 140 |
+
HETATM 139 H70 UNL 1 14.055 2.533 -0.815 1.00 0.00 H
|
| 141 |
+
HETATM 140 H71 UNL 1 11.766 2.852 -0.191 1.00 0.00 H
|
| 142 |
+
HETATM 141 H72 UNL 1 8.260 -1.313 0.869 1.00 0.00 H
|
| 143 |
+
HETATM 142 H73 UNL 1 7.305 -1.613 3.697 1.00 0.00 H
|
| 144 |
+
HETATM 143 H74 UNL 1 7.738 -3.836 2.844 1.00 0.00 H
|
| 145 |
+
HETATM 144 H75 UNL 1 9.048 -3.313 3.959 1.00 0.00 H
|
| 146 |
+
HETATM 145 H76 UNL 1 9.178 -3.611 1.126 1.00 0.00 H
|
| 147 |
+
HETATM 146 H77 UNL 1 10.268 0.944 2.545 1.00 0.00 H
|
| 148 |
+
CONECT 1 2 70 71 72
|
| 149 |
+
CONECT 2 3 5 73
|
| 150 |
+
CONECT 3 4 4 6
|
| 151 |
+
CONECT 5 74 75 76
|
| 152 |
+
CONECT 6 7 77
|
| 153 |
+
CONECT 7 8 10 78
|
| 154 |
+
CONECT 8 9 9 15
|
| 155 |
+
CONECT 10 11 79 80
|
| 156 |
+
CONECT 11 12 81 82
|
| 157 |
+
CONECT 12 13 83 84
|
| 158 |
+
CONECT 13 14 85 86
|
| 159 |
+
CONECT 14 87 88 89
|
| 160 |
+
CONECT 15 16 90
|
| 161 |
+
CONECT 16 17 19 91
|
| 162 |
+
CONECT 17 18 18 24
|
| 163 |
+
CONECT 19 20 92 93
|
| 164 |
+
CONECT 20 21 94 95
|
| 165 |
+
CONECT 21 22 22 23
|
| 166 |
+
CONECT 23 96 97
|
| 167 |
+
CONECT 24 25 98
|
| 168 |
+
CONECT 25 26 28 99
|
| 169 |
+
CONECT 26 27 27 31
|
| 170 |
+
CONECT 28 29 30 100
|
| 171 |
+
CONECT 29 101
|
| 172 |
+
CONECT 30 102 103 104
|
| 173 |
+
CONECT 31 32 105
|
| 174 |
+
CONECT 32 33 35 106
|
| 175 |
+
CONECT 33 34 34 36
|
| 176 |
+
CONECT 35 107 108 109
|
| 177 |
+
CONECT 36 37 110
|
| 178 |
+
CONECT 37 38 40 111
|
| 179 |
+
CONECT 38 39 39 47
|
| 180 |
+
CONECT 40 41 112 113
|
| 181 |
+
CONECT 41 42 114 115
|
| 182 |
+
CONECT 42 43 116 117
|
| 183 |
+
CONECT 43 44 118
|
| 184 |
+
CONECT 44 45 45 46
|
| 185 |
+
CONECT 45 119
|
| 186 |
+
CONECT 46 120 121
|
| 187 |
+
CONECT 47 48 122
|
| 188 |
+
CONECT 48 49 51 123
|
| 189 |
+
CONECT 49 50 50 63
|
| 190 |
+
CONECT 51 52 124 125
|
| 191 |
+
CONECT 52 53 126 127
|
| 192 |
+
CONECT 53 54 128 129
|
| 193 |
+
CONECT 54 55 130 131
|
| 194 |
+
CONECT 55 56 132 133
|
| 195 |
+
CONECT 56 57 134 135
|
| 196 |
+
CONECT 57 58 58 62
|
| 197 |
+
CONECT 58 59 136
|
| 198 |
+
CONECT 59 60 60 137
|
| 199 |
+
CONECT 60 61 138
|
| 200 |
+
CONECT 61 62 62 139
|
| 201 |
+
CONECT 62 140
|
| 202 |
+
CONECT 63 64 141
|
| 203 |
+
CONECT 64 65 67 142
|
| 204 |
+
CONECT 65 66 66 69
|
| 205 |
+
CONECT 67 68 143 144
|
| 206 |
+
CONECT 68 145
|
| 207 |
+
CONECT 69 146
|
| 208 |
+
END
|
6d3x/6d3x_ligand.mol2
ADDED
|
@@ -0,0 +1,461 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:53 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6d3x_ligand
|
| 7 |
+
219 226 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -0.5690 -6.0500 40.0140 N.am 1 GLY -0.0891
|
| 14 |
+
2 CA -1.8580 -6.6310 40.3440 C.3 1 GLY 0.2896
|
| 15 |
+
3 C -2.9280 -6.4480 39.2830 C.2 1 GLY 0.2370
|
| 16 |
+
4 O -4.0470 -6.9440 39.4230 O.2 1 GLY -0.3915
|
| 17 |
+
5 N -2.5820 -5.7240 38.2230 N.am 1 GLY -0.2615
|
| 18 |
+
6 CA -3.5100 -5.4730 37.1220 C.3 1 GLY 0.1312
|
| 19 |
+
7 C -3.7120 -6.7570 36.3110 C.2 1 GLY 0.2039
|
| 20 |
+
8 O -2.7410 -7.3900 35.8890 O.2 1 GLY -0.3944
|
| 21 |
+
9 CB -2.9610 -4.3180 36.2750 C.3 1 GLY -0.0092
|
| 22 |
+
10 CG -3.2140 -4.3370 34.7820 C.3 1 GLY -0.0156
|
| 23 |
+
11 CD -2.7780 -3.0050 34.1270 C.3 1 GLY 0.0627
|
| 24 |
+
12 NE -1.3190 -2.8480 34.0670 N.pl3 1 GLY -0.2723
|
| 25 |
+
13 CZ -0.6210 -2.6220 32.9510 C.cat 1 GLY 0.2882
|
| 26 |
+
14 NH1 0.7060 -2.4970 33.0090 N.pl3 1 GLY -0.2849
|
| 27 |
+
15 NH2 -1.2420 -2.5170 31.7760 N.pl3 1 GLY -0.2849
|
| 28 |
+
16 N -4.9720 -7.1820 36.1450 N.am 1 GLY -0.2629
|
| 29 |
+
17 CA -5.3010 -8.3770 35.3660 C.3 1 GLY 0.1406
|
| 30 |
+
18 C -6.3390 -7.9980 34.3190 C.2 1 GLY 0.2048
|
| 31 |
+
19 O -7.4150 -7.5040 34.6700 O.2 1 GLY -0.3943
|
| 32 |
+
20 CB -5.8430 -9.5190 36.2440 C.3 1 GLY 0.0443
|
| 33 |
+
21 SG -4.5790 -10.4010 37.2500 S.3 1 GLY -0.0882
|
| 34 |
+
22 N -6.0070 -8.2120 33.0430 N.am 1 GLY -0.2621
|
| 35 |
+
23 CA -6.9640 -8.0290 31.9570 C.3 1 GLY 0.1390
|
| 36 |
+
24 C -7.9030 -9.2200 31.9200 C.2 1 GLY 0.2057
|
| 37 |
+
25 O -7.4700 -10.3690 32.0290 O.2 1 GLY -0.3942
|
| 38 |
+
26 CB -6.2330 -7.8550 30.6180 C.3 1 GLY 0.0163
|
| 39 |
+
27 CG -5.5400 -6.5170 30.5570 C.ar 1 GLY -0.0493
|
| 40 |
+
28 CD1 -4.3060 -6.3190 31.1750 C.ar 1 GLY -0.0685
|
| 41 |
+
29 CD2 -6.1490 -5.4270 29.9550 C.ar 1 GLY -0.0685
|
| 42 |
+
30 CE1 -3.6950 -5.0870 31.1600 C.ar 1 GLY -0.0398
|
| 43 |
+
31 CE2 -5.5340 -4.1900 29.9260 C.ar 1 GLY -0.0398
|
| 44 |
+
32 CZ -4.3150 -4.0240 30.5410 C.ar 1 GLY 0.0805
|
| 45 |
+
33 OH -3.7070 -2.7930 30.5170 O.3 1 GLY -0.3376
|
| 46 |
+
34 N -9.1970 -8.9420 31.7650 N.am 1 GLY -0.2636
|
| 47 |
+
35 CA -10.2370 -9.9110 32.1080 C.3 1 GLY 0.1310
|
| 48 |
+
36 C -10.6000 -10.8370 30.9520 C.2 1 GLY 0.2040
|
| 49 |
+
37 O -11.7700 -11.2050 30.7810 O.2 1 GLY -0.3944
|
| 50 |
+
38 CB -11.4610 -9.1630 32.6270 C.3 1 GLY -0.0122
|
| 51 |
+
39 CG -11.2160 -8.5650 34.0290 C.3 1 GLY -0.0440
|
| 52 |
+
40 CD -12.2840 -7.5580 34.4580 C.3 1 GLY -0.0124
|
| 53 |
+
41 CE -11.9700 -6.9910 35.8570 C.3 1 GLY -0.0354
|
| 54 |
+
42 NZ -12.9010 -5.8820 36.2590 N.4 1 GLY 0.2185
|
| 55 |
+
43 N -9.6200 -11.2160 30.1370 N.am 1 GLY -0.2616
|
| 56 |
+
44 CA -9.8280 -12.2820 29.1740 C.3 1 GLY 0.1539
|
| 57 |
+
45 C -9.7660 -13.6370 29.8820 C.2 1 GLY 0.2062
|
| 58 |
+
46 O -9.4410 -13.7340 31.0710 O.2 1 GLY -0.3943
|
| 59 |
+
47 CB -8.7890 -12.2030 28.0550 C.3 1 GLY 0.0843
|
| 60 |
+
48 OG -7.4620 -12.2370 28.5770 O.3 1 GLY -0.3903
|
| 61 |
+
49 N -10.0850 -14.6910 29.1410 N.am 1 GLY -0.2637
|
| 62 |
+
50 CA -9.9800 -16.0540 29.6580 C.3 1 GLY 0.1312
|
| 63 |
+
51 C -9.0190 -16.8460 28.7860 C.2 1 GLY 0.2064
|
| 64 |
+
52 O -9.3500 -17.1480 27.6240 O.2 1 GLY -0.3942
|
| 65 |
+
53 CB -11.3530 -16.7270 29.7060 C.3 1 GLY -0.0122
|
| 66 |
+
54 CG -11.3560 -18.0760 30.4050 C.3 1 GLY -0.0440
|
| 67 |
+
55 CD -12.7680 -18.5310 30.7350 C.3 1 GLY -0.0124
|
| 68 |
+
56 CE -12.8080 -20.0260 31.0060 C.3 1 GLY -0.0354
|
| 69 |
+
57 NZ -11.9370 -20.4120 32.1580 N.4 1 GLY 0.2185
|
| 70 |
+
58 N -7.8070 -17.1800 29.2610 N.am 1 GLY -0.2498
|
| 71 |
+
59 CA -7.2510 -16.8110 30.5660 C.3 1 GLY 0.1340
|
| 72 |
+
60 C -6.8580 -15.3340 30.6170 C.2 1 GLY 0.2066
|
| 73 |
+
61 O -6.6930 -14.7000 29.5670 O.2 1 GLY -0.3942
|
| 74 |
+
62 CB -6.0260 -17.7210 30.6900 C.3 1 GLY -0.0104
|
| 75 |
+
63 CG -5.5740 -17.9070 29.2800 C.3 1 GLY -0.0281
|
| 76 |
+
64 CD -6.8320 -17.9130 28.4340 C.3 1 GLY 0.0369
|
| 77 |
+
65 N -6.7650 -14.7790 31.8190 N.am 1 GLY -0.2498
|
| 78 |
+
66 CA -6.4200 -13.3660 31.9550 C.3 1 GLY 0.1338
|
| 79 |
+
67 C -4.9390 -13.1320 31.7020 C.2 1 GLY 0.2041
|
| 80 |
+
68 O -4.1180 -14.0530 31.7100 O.2 1 GLY -0.3944
|
| 81 |
+
69 CB -6.7840 -13.0630 33.4120 C.3 1 GLY -0.0104
|
| 82 |
+
70 CG -6.5460 -14.3650 34.1050 C.3 1 GLY -0.0281
|
| 83 |
+
71 CD -7.0770 -15.3870 33.1260 C.3 1 GLY 0.0369
|
| 84 |
+
72 N -4.6060 -11.8720 31.4550 N.am 1 GLY -0.2635
|
| 85 |
+
73 CA -3.2170 -11.4330 31.3670 C.3 1 GLY 0.1335
|
| 86 |
+
74 C -2.9530 -10.5880 32.6050 C.2 1 GLY 0.2042
|
| 87 |
+
75 O -3.5330 -9.5060 32.7580 O.2 1 GLY -0.3944
|
| 88 |
+
76 CB -2.9370 -10.6480 30.0780 C.3 1 GLY -0.0037
|
| 89 |
+
77 CG1 -3.4660 -11.4050 28.8520 C.3 1 GLY -0.0491
|
| 90 |
+
78 CG2 -1.4470 -10.3710 29.9540 C.3 1 GLY -0.0582
|
| 91 |
+
79 CD1 -3.7160 -10.5170 27.6230 C.3 1 GLY -0.0648
|
| 92 |
+
80 N -2.0910 -11.0800 33.4960 N.am 1 GLY -0.2629
|
| 93 |
+
81 CA -1.8550 -10.4570 34.7880 C.3 1 GLY 0.1406
|
| 94 |
+
82 C -0.4430 -9.8910 34.8730 C.2 1 GLY 0.2049
|
| 95 |
+
83 O 0.5040 -10.4560 34.3200 O.2 1 GLY -0.3943
|
| 96 |
+
84 CB -2.0840 -11.4640 35.9190 C.3 1 GLY 0.0443
|
| 97 |
+
85 SG -3.8260 -11.9030 36.0660 S.3 1 GLY -0.0882
|
| 98 |
+
86 N -0.3090 -8.7860 35.5930 N.am 1 GLY -0.2619
|
| 99 |
+
87 CA 0.9380 -8.0440 35.6810 C.3 1 GLY 0.1406
|
| 100 |
+
88 C 1.3310 -7.8340 37.1350 C.2 1 GLY 0.2085
|
| 101 |
+
89 O 0.4900 -7.9250 38.0390 O.2 1 GLY -0.3940
|
| 102 |
+
90 CB 0.8120 -6.6970 34.9520 C.3 1 GLY 0.0214
|
| 103 |
+
91 CG 0.7540 -6.8300 33.4490 C.ar 1 GLY -0.0386
|
| 104 |
+
92 CD1 1.9080 -7.0730 32.7190 C.ar 1 GLY -0.0601
|
| 105 |
+
93 CD2 -0.4520 -6.7280 32.7720 C.ar 1 GLY -0.0601
|
| 106 |
+
94 CE1 1.8640 -7.1950 31.3340 C.ar 1 GLY -0.0686
|
| 107 |
+
95 CE2 -0.5080 -6.8580 31.3880 C.ar 1 GLY -0.0686
|
| 108 |
+
96 CZ 0.6530 -7.0880 30.6700 C.ar 1 GLY -0.0687
|
| 109 |
+
97 N 2.6140 -7.5750 37.3960 N.am 1 GLY -0.2497
|
| 110 |
+
98 CA 3.1000 -7.5750 38.7880 C.3 1 GLY 0.1338
|
| 111 |
+
99 C 2.4520 -6.5370 39.6900 C.2 1 GLY 0.2042
|
| 112 |
+
100 O 2.4800 -6.7050 40.9150 O.2 1 GLY -0.3944
|
| 113 |
+
101 CB 4.6040 -7.3100 38.6280 C.3 1 GLY -0.0104
|
| 114 |
+
102 CG 4.9310 -7.8410 37.2960 C.3 1 GLY -0.0281
|
| 115 |
+
103 CD 3.7270 -7.5450 36.4300 C.3 1 GLY 0.0369
|
| 116 |
+
104 N 1.8710 -5.4760 39.1470 N.am 1 GLY -0.2622
|
| 117 |
+
105 CA 1.2720 -4.4660 40.0090 C.3 1 GLY 0.1443
|
| 118 |
+
106 C -0.1740 -4.8380 40.3450 C.2 1 GLY 0.2343
|
| 119 |
+
107 O -0.8190 -4.1880 41.1700 O.2 1 GLY -0.3938
|
| 120 |
+
108 CB 1.3340 -3.0930 39.3470 C.3 1 GLY 0.0406
|
| 121 |
+
109 CG 0.2240 -2.8850 38.3430 C.2 1 GLY 0.0393
|
| 122 |
+
110 OD1 -0.0850 -3.8330 37.5820 O.co2 1 GLY -0.5688
|
| 123 |
+
111 OD2 -0.3380 -1.7700 38.3150 O.co2 1 GLY -0.5688
|
| 124 |
+
112 OXT -0.7240 -5.7960 39.7980 O.3 1 GLY -0.1970
|
| 125 |
+
113 H1 -2.1793 -7.0137 41.3239 H 1 GLY 0.1177
|
| 126 |
+
114 H2 -1.6598 -5.3399 38.1776 H 1 GLY 0.1884
|
| 127 |
+
115 H3 -4.4835 -5.1701 37.5349 H 1 GLY 0.0800
|
| 128 |
+
116 H4 -1.8708 -4.2978 36.4200 H 1 GLY 0.0313
|
| 129 |
+
117 H5 -3.4004 -3.3891 36.6676 H 1 GLY 0.0313
|
| 130 |
+
118 H6 -4.2880 -4.4916 34.6014 H 1 GLY 0.0301
|
| 131 |
+
119 H7 -2.6438 -5.1626 34.3313 H 1 GLY 0.0301
|
| 132 |
+
120 H8 -3.1967 -2.1727 34.7118 H 1 GLY 0.0689
|
| 133 |
+
121 H9 -3.1770 -2.9705 33.1025 H 1 GLY 0.0689
|
| 134 |
+
122 H10 -0.7952 -2.9173 34.9512 H 1 GLY 0.2642
|
| 135 |
+
123 H11 1.2449 -2.3227 32.1487 H 1 GLY 0.2615
|
| 136 |
+
124 H12 1.1915 -2.5748 33.9140 H 1 GLY 0.2615
|
| 137 |
+
125 H13 -2.2663 -2.6125 31.7245 H 1 GLY 0.2615
|
| 138 |
+
126 H14 -0.6975 -2.3404 30.9197 H 1 GLY 0.2615
|
| 139 |
+
127 H15 -5.7148 -6.6638 36.5688 H 1 GLY 0.1884
|
| 140 |
+
128 H16 -4.3897 -8.7298 34.8609 H 1 GLY 0.0808
|
| 141 |
+
129 H17 -6.3273 -10.2546 35.5850 H 1 GLY 0.0432
|
| 142 |
+
130 H18 -6.5897 -9.0949 36.9314 H 1 GLY 0.0432
|
| 143 |
+
131 H19 -5.0762 -8.5060 32.8259 H 1 GLY 0.1885
|
| 144 |
+
132 H20 -7.5533 -7.1208 32.1517 H 1 GLY 0.0821
|
| 145 |
+
133 H21 -6.9625 -7.9211 29.7974 H 1 GLY 0.0453
|
| 146 |
+
134 H22 -5.4849 -8.6540 30.5089 H 1 GLY 0.0453
|
| 147 |
+
135 H23 -3.8205 -7.1492 31.6752 H 1 GLY 0.0530
|
| 148 |
+
136 H24 -7.1250 -5.5472 29.4989 H 1 GLY 0.0530
|
| 149 |
+
137 H25 -2.7291 -4.9529 31.6335 H 1 GLY 0.0525
|
| 150 |
+
138 H26 -6.0090 -3.3561 29.4220 H 1 GLY 0.0525
|
| 151 |
+
139 H27 -3.5519 -2.5352 29.6159 H 1 GLY 0.2458
|
| 152 |
+
140 H28 -9.4636 -8.0480 31.4050 H 1 GLY 0.1883
|
| 153 |
+
141 H29 -9.8515 -10.5417 32.9226 H 1 GLY 0.0800
|
| 154 |
+
142 H30 -12.3087 -9.8618 32.6813 H 1 GLY 0.0312
|
| 155 |
+
143 H31 -11.7021 -8.3475 31.9293 H 1 GLY 0.0312
|
| 156 |
+
144 H32 -10.2403 -8.0572 34.0253 H 1 GLY 0.0269
|
| 157 |
+
145 H33 -11.1989 -9.3868 34.7599 H 1 GLY 0.0269
|
| 158 |
+
146 H34 -13.2630 -8.0590 34.4832 H 1 GLY 0.0317
|
| 159 |
+
147 H35 -12.3134 -6.7320 33.7322 H 1 GLY 0.0317
|
| 160 |
+
148 H36 -10.9409 -6.6026 35.8558 H 1 GLY 0.0813
|
| 161 |
+
149 H37 -12.0542 -7.8044 36.5928 H 1 GLY 0.0813
|
| 162 |
+
150 H38 -12.6513 -5.5501 37.1775 H 1 GLY 0.1994
|
| 163 |
+
151 H39 -13.8482 -6.2266 36.2723 H 1 GLY 0.1994
|
| 164 |
+
152 H40 -12.8280 -5.1254 35.5970 H 1 GLY 0.1994
|
| 165 |
+
153 H41 -8.7305 -10.7619 30.1881 H 1 GLY 0.1884
|
| 166 |
+
154 H42 -10.8272 -12.1644 28.7293 H 1 GLY 0.0823
|
| 167 |
+
155 H43 -8.9315 -11.2645 27.4992 H 1 GLY 0.0606
|
| 168 |
+
156 H44 -8.9287 -13.0565 27.3753 H 1 GLY 0.0606
|
| 169 |
+
157 H45 -7.3315 -13.0477 29.0548 H 1 GLY 0.2097
|
| 170 |
+
158 H46 -10.4056 -14.5488 28.2045 H 1 GLY 0.1883
|
| 171 |
+
159 H47 -9.5775 -16.0137 30.6809 H 1 GLY 0.0800
|
| 172 |
+
160 H48 -11.7035 -16.8718 28.6735 H 1 GLY 0.0312
|
| 173 |
+
161 H49 -12.0467 -16.0600 30.2387 H 1 GLY 0.0312
|
| 174 |
+
162 H50 -10.7793 -17.9959 31.3383 H 1 GLY 0.0269
|
| 175 |
+
163 H51 -10.8857 -18.8207 29.7461 H 1 GLY 0.0269
|
| 176 |
+
164 H52 -13.4279 -18.3015 29.8854 H 1 GLY 0.0317
|
| 177 |
+
165 H53 -13.1198 -17.9938 31.6281 H 1 GLY 0.0317
|
| 178 |
+
166 H54 -12.4641 -20.5588 30.1072 H 1 GLY 0.0813
|
| 179 |
+
167 H55 -13.8443 -20.3181 31.2314 H 1 GLY 0.0813
|
| 180 |
+
168 H56 -11.9930 -21.4080 32.3026 H 1 GLY 0.1994
|
| 181 |
+
169 H57 -12.2478 -19.9339 32.9892 H 1 GLY 0.1994
|
| 182 |
+
170 H58 -10.9830 -20.1545 31.9590 H 1 GLY 0.1994
|
| 183 |
+
171 H59 -7.9735 -17.0182 31.3692 H 1 GLY 0.0802
|
| 184 |
+
172 H60 -6.2988 -18.6851 31.1441 H 1 GLY 0.0313
|
| 185 |
+
173 H61 -5.2410 -17.2409 31.2926 H 1 GLY 0.0313
|
| 186 |
+
174 H62 -5.0376 -18.8614 29.1735 H 1 GLY 0.0287
|
| 187 |
+
175 H63 -4.9146 -17.0800 28.9780 H 1 GLY 0.0287
|
| 188 |
+
176 H64 -6.6639 -17.3990 27.4761 H 1 GLY 0.0524
|
| 189 |
+
177 H65 -7.1726 -18.9414 28.2435 H 1 GLY 0.0524
|
| 190 |
+
178 H66 -7.0109 -12.7476 31.2634 H 1 GLY 0.0802
|
| 191 |
+
179 H67 -7.8370 -12.7571 33.4994 H 1 GLY 0.0313
|
| 192 |
+
180 H68 -6.1375 -12.2739 33.8235 H 1 GLY 0.0313
|
| 193 |
+
181 H69 -7.0951 -14.4100 35.0571 H 1 GLY 0.0287
|
| 194 |
+
182 H70 -5.4733 -14.5204 34.2927 H 1 GLY 0.0287
|
| 195 |
+
183 H71 -6.5657 -16.3535 33.2457 H 1 GLY 0.0524
|
| 196 |
+
184 H72 -8.1610 -15.5278 33.2490 H 1 GLY 0.0524
|
| 197 |
+
185 H73 -5.3333 -11.1983 31.3243 H 1 GLY 0.1883
|
| 198 |
+
186 H74 -2.5585 -12.3140 31.3814 H 1 GLY 0.0803
|
| 199 |
+
187 H75 -3.4634 -9.6840 30.1379 H 1 GLY 0.0345
|
| 200 |
+
188 H76 -4.4152 -11.8876 29.1277 H 1 GLY 0.0267
|
| 201 |
+
189 H77 -2.7295 -12.1745 28.5774 H 1 GLY 0.0267
|
| 202 |
+
190 H78 -1.0994 -9.8289 30.8458 H 1 GLY 0.0235
|
| 203 |
+
191 H79 -1.2608 -9.7605 29.0581 H 1 GLY 0.0235
|
| 204 |
+
192 H80 -0.9029 -11.3232 29.8685 H 1 GLY 0.0235
|
| 205 |
+
193 H81 -4.0917 -11.1352 26.7943 H 1 GLY 0.0230
|
| 206 |
+
194 H82 -2.7748 -10.0336 27.3223 H 1 GLY 0.0230
|
| 207 |
+
195 H83 -4.4605 -9.7467 27.8725 H 1 GLY 0.0230
|
| 208 |
+
196 H84 -1.5862 -11.9119 33.2657 H 1 GLY 0.1884
|
| 209 |
+
197 H85 -2.5690 -9.6288 34.9078 H 1 GLY 0.0808
|
| 210 |
+
198 H86 -1.7455 -11.0206 36.8670 H 1 GLY 0.0432
|
| 211 |
+
199 H87 -1.5019 -12.3740 35.7113 H 1 GLY 0.0432
|
| 212 |
+
200 H88 -1.1023 -8.4472 36.0989 H 1 GLY 0.1885
|
| 213 |
+
201 H89 1.7277 -8.6316 35.1900 H 1 GLY 0.0823
|
| 214 |
+
202 H90 1.6819 -6.0766 35.2135 H 1 GLY 0.0474
|
| 215 |
+
203 H91 -0.1083 -6.2007 35.2936 H 1 GLY 0.0474
|
| 216 |
+
204 H92 2.8567 -7.1691 33.2345 H 1 GLY 0.0557
|
| 217 |
+
205 H93 -1.3637 -6.5444 33.3289 H 1 GLY 0.0557
|
| 218 |
+
206 H94 2.7757 -7.3735 30.7754 H 1 GLY 0.0599
|
| 219 |
+
207 H95 -1.4586 -6.7794 30.8730 H 1 GLY 0.0599
|
| 220 |
+
208 H96 0.6146 -7.1841 29.5909 H 1 GLY 0.0559
|
| 221 |
+
209 H97 2.9327 -8.5656 39.2361 H 1 GLY 0.0802
|
| 222 |
+
210 H98 5.1765 -7.8347 39.4071 H 1 GLY 0.0313
|
| 223 |
+
211 H99 4.8167 -6.2320 38.6799 H 1 GLY 0.0313
|
| 224 |
+
212 H100 5.1083 -8.9253 37.3484 H 1 GLY 0.0287
|
| 225 |
+
213 H101 5.8249 -7.3423 36.8932 H 1 GLY 0.0287
|
| 226 |
+
214 H102 3.8136 -6.5562 35.9559 H 1 GLY 0.0524
|
| 227 |
+
215 H103 3.5987 -8.3138 35.6538 H 1 GLY 0.0524
|
| 228 |
+
216 H104 1.8442 -5.3699 38.1530 H 1 GLY 0.1884
|
| 229 |
+
217 H105 1.8461 -4.4249 40.9464 H 1 GLY 0.0818
|
| 230 |
+
218 H106 2.3001 -2.9935 38.8306 H 1 GLY 0.0478
|
| 231 |
+
219 H107 1.2537 -2.3213 40.1267 H 1 GLY 0.0478
|
| 232 |
+
@<TRIPOS>BOND
|
| 233 |
+
1 1 2 1
|
| 234 |
+
2 1 106 am
|
| 235 |
+
3 1 112 1
|
| 236 |
+
4 2 3 1
|
| 237 |
+
5 2 112 1
|
| 238 |
+
6 3 4 2
|
| 239 |
+
7 3 5 am
|
| 240 |
+
8 5 6 1
|
| 241 |
+
9 6 7 1
|
| 242 |
+
10 6 9 1
|
| 243 |
+
11 7 8 2
|
| 244 |
+
12 7 16 am
|
| 245 |
+
13 9 10 1
|
| 246 |
+
14 10 11 1
|
| 247 |
+
15 11 12 1
|
| 248 |
+
16 12 13 ar
|
| 249 |
+
17 13 14 ar
|
| 250 |
+
18 13 15 ar
|
| 251 |
+
19 16 17 1
|
| 252 |
+
20 17 18 1
|
| 253 |
+
21 17 20 1
|
| 254 |
+
22 18 19 2
|
| 255 |
+
23 18 22 am
|
| 256 |
+
24 20 21 1
|
| 257 |
+
25 21 85 1
|
| 258 |
+
26 22 23 1
|
| 259 |
+
27 23 24 1
|
| 260 |
+
28 23 26 1
|
| 261 |
+
29 24 25 2
|
| 262 |
+
30 24 34 am
|
| 263 |
+
31 26 27 1
|
| 264 |
+
32 27 28 ar
|
| 265 |
+
33 27 29 ar
|
| 266 |
+
34 28 30 ar
|
| 267 |
+
35 29 31 ar
|
| 268 |
+
36 30 32 ar
|
| 269 |
+
37 31 32 ar
|
| 270 |
+
38 32 33 1
|
| 271 |
+
39 34 35 1
|
| 272 |
+
40 35 36 1
|
| 273 |
+
41 35 38 1
|
| 274 |
+
42 36 37 2
|
| 275 |
+
43 36 43 am
|
| 276 |
+
44 38 39 1
|
| 277 |
+
45 39 40 1
|
| 278 |
+
46 40 41 1
|
| 279 |
+
47 41 42 1
|
| 280 |
+
48 43 44 1
|
| 281 |
+
49 44 45 1
|
| 282 |
+
50 44 47 1
|
| 283 |
+
51 45 46 2
|
| 284 |
+
52 45 49 am
|
| 285 |
+
53 47 48 1
|
| 286 |
+
54 49 50 1
|
| 287 |
+
55 50 51 1
|
| 288 |
+
56 50 53 1
|
| 289 |
+
57 51 52 2
|
| 290 |
+
58 51 58 am
|
| 291 |
+
59 53 54 1
|
| 292 |
+
60 54 55 1
|
| 293 |
+
61 55 56 1
|
| 294 |
+
62 56 57 1
|
| 295 |
+
63 58 59 1
|
| 296 |
+
64 58 64 1
|
| 297 |
+
65 59 60 1
|
| 298 |
+
66 59 62 1
|
| 299 |
+
67 60 61 2
|
| 300 |
+
68 60 65 am
|
| 301 |
+
69 62 63 1
|
| 302 |
+
70 63 64 1
|
| 303 |
+
71 65 66 1
|
| 304 |
+
72 65 71 1
|
| 305 |
+
73 66 67 1
|
| 306 |
+
74 66 69 1
|
| 307 |
+
75 67 68 2
|
| 308 |
+
76 67 72 am
|
| 309 |
+
77 69 70 1
|
| 310 |
+
78 70 71 1
|
| 311 |
+
79 72 73 1
|
| 312 |
+
80 73 74 1
|
| 313 |
+
81 73 76 1
|
| 314 |
+
82 74 75 2
|
| 315 |
+
83 74 80 am
|
| 316 |
+
84 76 77 1
|
| 317 |
+
85 76 78 1
|
| 318 |
+
86 77 79 1
|
| 319 |
+
87 80 81 1
|
| 320 |
+
88 81 82 1
|
| 321 |
+
89 81 84 1
|
| 322 |
+
90 82 83 2
|
| 323 |
+
91 82 86 am
|
| 324 |
+
92 84 85 1
|
| 325 |
+
93 86 87 1
|
| 326 |
+
94 87 88 1
|
| 327 |
+
95 87 90 1
|
| 328 |
+
96 88 89 2
|
| 329 |
+
97 88 97 am
|
| 330 |
+
98 90 91 1
|
| 331 |
+
99 91 92 ar
|
| 332 |
+
100 91 93 ar
|
| 333 |
+
101 92 94 ar
|
| 334 |
+
102 93 95 ar
|
| 335 |
+
103 94 96 ar
|
| 336 |
+
104 95 96 ar
|
| 337 |
+
105 97 98 1
|
| 338 |
+
106 97 103 1
|
| 339 |
+
107 98 99 1
|
| 340 |
+
108 98 101 1
|
| 341 |
+
109 99 100 2
|
| 342 |
+
110 99 104 am
|
| 343 |
+
111 101 102 1
|
| 344 |
+
112 102 103 1
|
| 345 |
+
113 104 105 1
|
| 346 |
+
114 105 106 1
|
| 347 |
+
115 105 108 1
|
| 348 |
+
116 106 107 2
|
| 349 |
+
117 108 109 1
|
| 350 |
+
118 109 110 ar
|
| 351 |
+
119 109 111 ar
|
| 352 |
+
120 2 113 1
|
| 353 |
+
121 5 114 1
|
| 354 |
+
122 6 115 1
|
| 355 |
+
123 9 116 1
|
| 356 |
+
124 9 117 1
|
| 357 |
+
125 10 118 1
|
| 358 |
+
126 10 119 1
|
| 359 |
+
127 11 120 1
|
| 360 |
+
128 11 121 1
|
| 361 |
+
129 12 122 1
|
| 362 |
+
130 14 123 1
|
| 363 |
+
131 14 124 1
|
| 364 |
+
132 15 125 1
|
| 365 |
+
133 15 126 1
|
| 366 |
+
134 16 127 1
|
| 367 |
+
135 17 128 1
|
| 368 |
+
136 20 129 1
|
| 369 |
+
137 20 130 1
|
| 370 |
+
138 22 131 1
|
| 371 |
+
139 23 132 1
|
| 372 |
+
140 26 133 1
|
| 373 |
+
141 26 134 1
|
| 374 |
+
142 28 135 1
|
| 375 |
+
143 29 136 1
|
| 376 |
+
144 30 137 1
|
| 377 |
+
145 31 138 1
|
| 378 |
+
146 33 139 1
|
| 379 |
+
147 34 140 1
|
| 380 |
+
148 35 141 1
|
| 381 |
+
149 38 142 1
|
| 382 |
+
150 38 143 1
|
| 383 |
+
151 39 144 1
|
| 384 |
+
152 39 145 1
|
| 385 |
+
153 40 146 1
|
| 386 |
+
154 40 147 1
|
| 387 |
+
155 41 148 1
|
| 388 |
+
156 41 149 1
|
| 389 |
+
157 42 150 1
|
| 390 |
+
158 42 151 1
|
| 391 |
+
159 42 152 1
|
| 392 |
+
160 43 153 1
|
| 393 |
+
161 44 154 1
|
| 394 |
+
162 47 155 1
|
| 395 |
+
163 47 156 1
|
| 396 |
+
164 48 157 1
|
| 397 |
+
165 49 158 1
|
| 398 |
+
166 50 159 1
|
| 399 |
+
167 53 160 1
|
| 400 |
+
168 53 161 1
|
| 401 |
+
169 54 162 1
|
| 402 |
+
170 54 163 1
|
| 403 |
+
171 55 164 1
|
| 404 |
+
172 55 165 1
|
| 405 |
+
173 56 166 1
|
| 406 |
+
174 56 167 1
|
| 407 |
+
175 57 168 1
|
| 408 |
+
176 57 169 1
|
| 409 |
+
177 57 170 1
|
| 410 |
+
178 59 171 1
|
| 411 |
+
179 62 172 1
|
| 412 |
+
180 62 173 1
|
| 413 |
+
181 63 174 1
|
| 414 |
+
182 63 175 1
|
| 415 |
+
183 64 176 1
|
| 416 |
+
184 64 177 1
|
| 417 |
+
185 66 178 1
|
| 418 |
+
186 69 179 1
|
| 419 |
+
187 69 180 1
|
| 420 |
+
188 70 181 1
|
| 421 |
+
189 70 182 1
|
| 422 |
+
190 71 183 1
|
| 423 |
+
191 71 184 1
|
| 424 |
+
192 72 185 1
|
| 425 |
+
193 73 186 1
|
| 426 |
+
194 76 187 1
|
| 427 |
+
195 77 188 1
|
| 428 |
+
196 77 189 1
|
| 429 |
+
197 78 190 1
|
| 430 |
+
198 78 191 1
|
| 431 |
+
199 78 192 1
|
| 432 |
+
200 79 193 1
|
| 433 |
+
201 79 194 1
|
| 434 |
+
202 79 195 1
|
| 435 |
+
203 80 196 1
|
| 436 |
+
204 81 197 1
|
| 437 |
+
205 84 198 1
|
| 438 |
+
206 84 199 1
|
| 439 |
+
207 86 200 1
|
| 440 |
+
208 87 201 1
|
| 441 |
+
209 90 202 1
|
| 442 |
+
210 90 203 1
|
| 443 |
+
211 92 204 1
|
| 444 |
+
212 93 205 1
|
| 445 |
+
213 94 206 1
|
| 446 |
+
214 95 207 1
|
| 447 |
+
215 96 208 1
|
| 448 |
+
216 98 209 1
|
| 449 |
+
217 101 210 1
|
| 450 |
+
218 101 211 1
|
| 451 |
+
219 102 212 1
|
| 452 |
+
220 102 213 1
|
| 453 |
+
221 103 214 1
|
| 454 |
+
222 103 215 1
|
| 455 |
+
223 104 216 1
|
| 456 |
+
224 105 217 1
|
| 457 |
+
225 108 218 1
|
| 458 |
+
226 108 219 1
|
| 459 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 460 |
+
1 GLY 1
|
| 461 |
+
|
6d3x/6d3x_ligand.sdf
ADDED
|
@@ -0,0 +1,451 @@
|
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| 1 |
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6d3x_ligand
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| 448 |
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|
| 449 |
+
110219 1 0 0 0
|
| 450 |
+
M END
|
| 451 |
+
$$$$
|
6d3x/6d3x_protein_alphafold_aligned_tr_fix.pdb
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6d3x/6d3x_protein_esmfold_aligned_tr_fix.pdb
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6d3x/6d3x_protein_processed_fix.pdb
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6d3x/6d3x_rdkit_ligand.pdb
ADDED
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@@ -0,0 +1,316 @@
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6d3x_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 7.963 3.044 1.244 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 7.423 4.134 0.731 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 6.572 4.133 -0.463 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 6.857 3.233 -1.333 1.00 0.00 O
|
| 6 |
+
HETATM 5 N2 UNL 1 5.498 5.000 -0.746 1.00 0.00 N
|
| 7 |
+
HETATM 6 C3 UNL 1 4.518 5.524 0.148 1.00 0.00 C
|
| 8 |
+
HETATM 7 C4 UNL 1 3.181 5.753 -0.447 1.00 0.00 C
|
| 9 |
+
HETATM 8 O2 UNL 1 2.642 6.907 -0.242 1.00 0.00 O
|
| 10 |
+
HETATM 9 C5 UNL 1 4.976 6.787 0.882 1.00 0.00 C
|
| 11 |
+
HETATM 10 C6 UNL 1 5.346 7.904 -0.039 1.00 0.00 C
|
| 12 |
+
HETATM 11 C7 UNL 1 5.763 9.081 0.816 1.00 0.00 C
|
| 13 |
+
HETATM 12 N3 UNL 1 6.893 8.691 1.625 1.00 0.00 N
|
| 14 |
+
HETATM 13 C8 UNL 1 7.502 9.606 2.549 1.00 0.00 C
|
| 15 |
+
HETATM 14 N4 UNL 1 8.784 9.309 3.097 1.00 0.00 N
|
| 16 |
+
HETATM 15 N5 UNL 1 6.877 10.676 2.863 1.00 0.00 N
|
| 17 |
+
HETATM 16 N6 UNL 1 2.424 4.869 -1.206 1.00 0.00 N
|
| 18 |
+
HETATM 17 C9 UNL 1 2.029 3.515 -0.901 1.00 0.00 C
|
| 19 |
+
HETATM 18 C10 UNL 1 0.627 3.287 -1.343 1.00 0.00 C
|
| 20 |
+
HETATM 19 O3 UNL 1 0.487 2.620 -2.434 1.00 0.00 O
|
| 21 |
+
HETATM 20 C11 UNL 1 2.224 3.119 0.532 1.00 0.00 C
|
| 22 |
+
HETATM 21 S1 UNL 1 0.887 2.012 1.037 1.00 0.00 S
|
| 23 |
+
HETATM 22 N7 UNL 1 -0.529 3.740 -0.666 1.00 0.00 N
|
| 24 |
+
HETATM 23 C12 UNL 1 -0.711 5.028 -0.048 1.00 0.00 C
|
| 25 |
+
HETATM 24 C13 UNL 1 -1.146 4.992 1.360 1.00 0.00 C
|
| 26 |
+
HETATM 25 O4 UNL 1 -0.148 5.102 2.190 1.00 0.00 O
|
| 27 |
+
HETATM 26 C14 UNL 1 -1.555 5.968 -0.912 1.00 0.00 C
|
| 28 |
+
HETATM 27 C15 UNL 1 -0.901 6.183 -2.233 1.00 0.00 C
|
| 29 |
+
HETATM 28 C16 UNL 1 -1.168 5.379 -3.321 1.00 0.00 C
|
| 30 |
+
HETATM 29 C17 UNL 1 0.006 7.218 -2.383 1.00 0.00 C
|
| 31 |
+
HETATM 30 C18 UNL 1 -0.531 5.630 -4.507 1.00 0.00 C
|
| 32 |
+
HETATM 31 C19 UNL 1 0.643 7.467 -3.573 1.00 0.00 C
|
| 33 |
+
HETATM 32 C20 UNL 1 0.372 6.663 -4.651 1.00 0.00 C
|
| 34 |
+
HETATM 33 O5 UNL 1 0.994 6.870 -5.897 1.00 0.00 O
|
| 35 |
+
HETATM 34 N8 UNL 1 -2.386 4.868 1.941 1.00 0.00 N
|
| 36 |
+
HETATM 35 C21 UNL 1 -3.367 3.806 1.979 1.00 0.00 C
|
| 37 |
+
HETATM 36 C22 UNL 1 -2.811 2.444 1.967 1.00 0.00 C
|
| 38 |
+
HETATM 37 O6 UNL 1 -2.177 2.196 3.097 1.00 0.00 O
|
| 39 |
+
HETATM 38 C23 UNL 1 -4.516 4.040 1.016 1.00 0.00 C
|
| 40 |
+
HETATM 39 C24 UNL 1 -5.209 5.364 1.363 1.00 0.00 C
|
| 41 |
+
HETATM 40 C25 UNL 1 -6.347 5.663 0.467 1.00 0.00 C
|
| 42 |
+
HETATM 41 C26 UNL 1 -7.396 4.608 0.545 1.00 0.00 C
|
| 43 |
+
HETATM 42 N9 UNL 1 -8.480 5.020 -0.363 1.00 0.00 N1+
|
| 44 |
+
HETATM 43 N10 UNL 1 -2.826 1.432 1.046 1.00 0.00 N
|
| 45 |
+
HETATM 44 C27 UNL 1 -3.883 0.600 0.492 1.00 0.00 C
|
| 46 |
+
HETATM 45 C28 UNL 1 -3.869 -0.743 1.124 1.00 0.00 C
|
| 47 |
+
HETATM 46 O7 UNL 1 -3.029 -0.832 2.098 1.00 0.00 O
|
| 48 |
+
HETATM 47 C29 UNL 1 -3.613 0.543 -1.003 1.00 0.00 C
|
| 49 |
+
HETATM 48 O8 UNL 1 -4.535 -0.222 -1.684 1.00 0.00 O
|
| 50 |
+
HETATM 49 N11 UNL 1 -4.609 -1.885 0.820 1.00 0.00 N
|
| 51 |
+
HETATM 50 C30 UNL 1 -6.028 -2.124 0.849 1.00 0.00 C
|
| 52 |
+
HETATM 51 C31 UNL 1 -6.406 -3.091 -0.206 1.00 0.00 C
|
| 53 |
+
HETATM 52 O9 UNL 1 -6.328 -2.665 -1.399 1.00 0.00 O
|
| 54 |
+
HETATM 53 C32 UNL 1 -6.874 -0.878 0.809 1.00 0.00 C
|
| 55 |
+
HETATM 54 C33 UNL 1 -8.368 -1.215 0.837 1.00 0.00 C
|
| 56 |
+
HETATM 55 C34 UNL 1 -8.771 -1.962 2.059 1.00 0.00 C
|
| 57 |
+
HETATM 56 C35 UNL 1 -10.241 -2.244 2.037 1.00 0.00 C
|
| 58 |
+
HETATM 57 N12 UNL 1 -10.704 -3.039 0.943 1.00 0.00 N1+
|
| 59 |
+
HETATM 58 N13 UNL 1 -6.839 -4.419 -0.018 1.00 0.00 N
|
| 60 |
+
HETATM 59 C36 UNL 1 -6.382 -5.355 0.935 1.00 0.00 C
|
| 61 |
+
HETATM 60 C37 UNL 1 -4.964 -5.398 1.304 1.00 0.00 C
|
| 62 |
+
HETATM 61 O10 UNL 1 -4.646 -4.666 2.328 1.00 0.00 O
|
| 63 |
+
HETATM 62 C38 UNL 1 -6.914 -6.720 0.547 1.00 0.00 C
|
| 64 |
+
HETATM 63 C39 UNL 1 -7.517 -6.498 -0.788 1.00 0.00 C
|
| 65 |
+
HETATM 64 C40 UNL 1 -7.918 -5.078 -0.805 1.00 0.00 C
|
| 66 |
+
HETATM 65 N14 UNL 1 -3.878 -6.092 0.757 1.00 0.00 N
|
| 67 |
+
HETATM 66 C41 UNL 1 -3.245 -6.025 -0.528 1.00 0.00 C
|
| 68 |
+
HETATM 67 C42 UNL 1 -3.558 -4.982 -1.454 1.00 0.00 C
|
| 69 |
+
HETATM 68 O11 UNL 1 -4.586 -5.050 -2.175 1.00 0.00 O
|
| 70 |
+
HETATM 69 C43 UNL 1 -3.466 -7.447 -1.017 1.00 0.00 C
|
| 71 |
+
HETATM 70 C44 UNL 1 -3.211 -8.220 0.292 1.00 0.00 C
|
| 72 |
+
HETATM 71 C45 UNL 1 -3.001 -7.149 1.350 1.00 0.00 C
|
| 73 |
+
HETATM 72 N15 UNL 1 -2.741 -3.828 -1.612 1.00 0.00 N
|
| 74 |
+
HETATM 73 C46 UNL 1 -1.269 -3.863 -1.581 1.00 0.00 C
|
| 75 |
+
HETATM 74 C47 UNL 1 -0.771 -2.487 -1.803 1.00 0.00 C
|
| 76 |
+
HETATM 75 O12 UNL 1 -1.190 -1.976 -2.912 1.00 0.00 O
|
| 77 |
+
HETATM 76 C48 UNL 1 -0.746 -4.798 -2.631 1.00 0.00 C
|
| 78 |
+
HETATM 77 C49 UNL 1 0.727 -4.928 -2.707 1.00 0.00 C
|
| 79 |
+
HETATM 78 C50 UNL 1 -1.228 -4.282 -3.993 1.00 0.00 C
|
| 80 |
+
HETATM 79 C51 UNL 1 1.062 -5.909 -3.813 1.00 0.00 C
|
| 81 |
+
HETATM 80 N16 UNL 1 0.060 -1.718 -0.984 1.00 0.00 N
|
| 82 |
+
HETATM 81 C52 UNL 1 1.359 -2.012 -0.454 1.00 0.00 C
|
| 83 |
+
HETATM 82 C53 UNL 1 1.323 -2.873 0.753 1.00 0.00 C
|
| 84 |
+
HETATM 83 O13 UNL 1 0.277 -2.713 1.481 1.00 0.00 O
|
| 85 |
+
HETATM 84 C54 UNL 1 2.107 -0.731 -0.062 1.00 0.00 C
|
| 86 |
+
HETATM 85 S2 UNL 1 1.492 0.041 1.421 1.00 0.00 S
|
| 87 |
+
HETATM 86 N17 UNL 1 2.318 -3.813 1.130 1.00 0.00 N
|
| 88 |
+
HETATM 87 C55 UNL 1 3.720 -3.578 1.240 1.00 0.00 C
|
| 89 |
+
HETATM 88 C56 UNL 1 4.427 -3.766 -0.062 1.00 0.00 C
|
| 90 |
+
HETATM 89 O14 UNL 1 3.880 -4.445 -0.967 1.00 0.00 O
|
| 91 |
+
HETATM 90 C57 UNL 1 4.412 -4.534 2.204 1.00 0.00 C
|
| 92 |
+
HETATM 91 C58 UNL 1 4.291 -5.957 1.798 1.00 0.00 C
|
| 93 |
+
HETATM 92 C59 UNL 1 5.237 -6.481 0.938 1.00 0.00 C
|
| 94 |
+
HETATM 93 C60 UNL 1 3.296 -6.793 2.242 1.00 0.00 C
|
| 95 |
+
HETATM 94 C61 UNL 1 5.179 -7.794 0.545 1.00 0.00 C
|
| 96 |
+
HETATM 95 C62 UNL 1 3.243 -8.110 1.844 1.00 0.00 C
|
| 97 |
+
HETATM 96 C63 UNL 1 4.180 -8.650 0.986 1.00 0.00 C
|
| 98 |
+
HETATM 97 N18 UNL 1 5.679 -3.211 -0.302 1.00 0.00 N
|
| 99 |
+
HETATM 98 C64 UNL 1 6.348 -2.194 0.508 1.00 0.00 C
|
| 100 |
+
HETATM 99 C65 UNL 1 6.354 -0.872 -0.169 1.00 0.00 C
|
| 101 |
+
HETATM 100 O15 UNL 1 6.108 -0.866 -1.427 1.00 0.00 O
|
| 102 |
+
HETATM 101 C66 UNL 1 7.716 -2.829 0.609 1.00 0.00 C
|
| 103 |
+
HETATM 102 C67 UNL 1 8.005 -3.122 -0.845 1.00 0.00 C
|
| 104 |
+
HETATM 103 C68 UNL 1 6.649 -3.488 -1.383 1.00 0.00 C
|
| 105 |
+
HETATM 104 N19 UNL 1 6.601 0.364 0.441 1.00 0.00 N
|
| 106 |
+
HETATM 105 C69 UNL 1 7.714 0.571 1.343 1.00 0.00 C
|
| 107 |
+
HETATM 106 C70 UNL 1 7.696 1.903 2.003 1.00 0.00 C
|
| 108 |
+
HETATM 107 O16 UNL 1 7.429 1.858 3.243 1.00 0.00 O
|
| 109 |
+
HETATM 108 C71 UNL 1 9.056 0.542 0.589 1.00 0.00 C
|
| 110 |
+
HETATM 109 C72 UNL 1 10.118 0.759 1.585 1.00 0.00 C
|
| 111 |
+
HETATM 110 O17 UNL 1 11.470 0.763 1.167 1.00 0.00 O
|
| 112 |
+
HETATM 111 O18 UNL 1 9.882 0.937 2.778 1.00 0.00 O
|
| 113 |
+
HETATM 112 O19 UNL 1 8.844 3.934 0.476 1.00 0.00 O
|
| 114 |
+
HETATM 113 H1 UNL 1 7.374 5.125 1.285 1.00 0.00 H
|
| 115 |
+
HETATM 114 H2 UNL 1 5.399 5.308 -1.766 1.00 0.00 H
|
| 116 |
+
HETATM 115 H3 UNL 1 4.402 4.775 0.999 1.00 0.00 H
|
| 117 |
+
HETATM 116 H4 UNL 1 5.648 6.600 1.717 1.00 0.00 H
|
| 118 |
+
HETATM 117 H5 UNL 1 4.014 7.146 1.392 1.00 0.00 H
|
| 119 |
+
HETATM 118 H6 UNL 1 6.216 7.652 -0.691 1.00 0.00 H
|
| 120 |
+
HETATM 119 H7 UNL 1 4.471 8.221 -0.609 1.00 0.00 H
|
| 121 |
+
HETATM 120 H8 UNL 1 5.973 9.989 0.217 1.00 0.00 H
|
| 122 |
+
HETATM 121 H9 UNL 1 4.942 9.342 1.536 1.00 0.00 H
|
| 123 |
+
HETATM 122 H10 UNL 1 7.315 7.744 1.583 1.00 0.00 H
|
| 124 |
+
HETATM 123 H11 UNL 1 8.917 8.890 4.033 1.00 0.00 H
|
| 125 |
+
HETATM 124 H12 UNL 1 9.650 9.519 2.542 1.00 0.00 H
|
| 126 |
+
HETATM 125 H13 UNL 1 5.940 10.882 2.458 1.00 0.00 H
|
| 127 |
+
HETATM 126 H14 UNL 1 2.067 5.216 -2.153 1.00 0.00 H
|
| 128 |
+
HETATM 127 H15 UNL 1 2.737 2.869 -1.493 1.00 0.00 H
|
| 129 |
+
HETATM 128 H16 UNL 1 3.176 2.567 0.685 1.00 0.00 H
|
| 130 |
+
HETATM 129 H17 UNL 1 2.158 4.026 1.178 1.00 0.00 H
|
| 131 |
+
HETATM 130 H18 UNL 1 -1.334 3.082 -0.616 1.00 0.00 H
|
| 132 |
+
HETATM 131 H19 UNL 1 0.321 5.513 -0.132 1.00 0.00 H
|
| 133 |
+
HETATM 132 H20 UNL 1 -2.588 5.635 -1.005 1.00 0.00 H
|
| 134 |
+
HETATM 133 H21 UNL 1 -1.507 6.956 -0.377 1.00 0.00 H
|
| 135 |
+
HETATM 134 H22 UNL 1 -1.883 4.578 -3.164 1.00 0.00 H
|
| 136 |
+
HETATM 135 H23 UNL 1 0.232 7.870 -1.531 1.00 0.00 H
|
| 137 |
+
HETATM 136 H24 UNL 1 -0.738 4.999 -5.370 1.00 0.00 H
|
| 138 |
+
HETATM 137 H25 UNL 1 1.348 8.271 -3.692 1.00 0.00 H
|
| 139 |
+
HETATM 138 H26 UNL 1 0.894 7.757 -6.367 1.00 0.00 H
|
| 140 |
+
HETATM 139 H27 UNL 1 -2.724 5.736 2.512 1.00 0.00 H
|
| 141 |
+
HETATM 140 H28 UNL 1 -3.908 3.849 3.002 1.00 0.00 H
|
| 142 |
+
HETATM 141 H29 UNL 1 -5.227 3.215 1.012 1.00 0.00 H
|
| 143 |
+
HETATM 142 H30 UNL 1 -4.101 4.163 0.010 1.00 0.00 H
|
| 144 |
+
HETATM 143 H31 UNL 1 -4.425 6.141 1.199 1.00 0.00 H
|
| 145 |
+
HETATM 144 H32 UNL 1 -5.475 5.394 2.450 1.00 0.00 H
|
| 146 |
+
HETATM 145 H33 UNL 1 -5.964 5.789 -0.569 1.00 0.00 H
|
| 147 |
+
HETATM 146 H34 UNL 1 -6.826 6.630 0.757 1.00 0.00 H
|
| 148 |
+
HETATM 147 H35 UNL 1 -6.972 3.641 0.186 1.00 0.00 H
|
| 149 |
+
HETATM 148 H36 UNL 1 -7.737 4.517 1.584 1.00 0.00 H
|
| 150 |
+
HETATM 149 H37 UNL 1 -9.190 5.486 0.254 1.00 0.00 H
|
| 151 |
+
HETATM 150 H38 UNL 1 -8.131 5.697 -1.067 1.00 0.00 H
|
| 152 |
+
HETATM 151 H39 UNL 1 -8.883 4.159 -0.779 1.00 0.00 H
|
| 153 |
+
HETATM 152 H40 UNL 1 -1.866 1.152 0.638 1.00 0.00 H
|
| 154 |
+
HETATM 153 H41 UNL 1 -4.893 0.986 0.623 1.00 0.00 H
|
| 155 |
+
HETATM 154 H42 UNL 1 -3.741 1.590 -1.378 1.00 0.00 H
|
| 156 |
+
HETATM 155 H43 UNL 1 -2.561 0.281 -1.219 1.00 0.00 H
|
| 157 |
+
HETATM 156 H44 UNL 1 -5.253 0.331 -2.127 1.00 0.00 H
|
| 158 |
+
HETATM 157 H45 UNL 1 -4.065 -2.766 0.517 1.00 0.00 H
|
| 159 |
+
HETATM 158 H46 UNL 1 -6.262 -2.568 1.872 1.00 0.00 H
|
| 160 |
+
HETATM 159 H47 UNL 1 -6.711 -0.345 -0.125 1.00 0.00 H
|
| 161 |
+
HETATM 160 H48 UNL 1 -6.626 -0.262 1.684 1.00 0.00 H
|
| 162 |
+
HETATM 161 H49 UNL 1 -8.606 -1.744 -0.113 1.00 0.00 H
|
| 163 |
+
HETATM 162 H50 UNL 1 -8.898 -0.242 0.778 1.00 0.00 H
|
| 164 |
+
HETATM 163 H51 UNL 1 -8.222 -2.928 2.168 1.00 0.00 H
|
| 165 |
+
HETATM 164 H52 UNL 1 -8.543 -1.382 2.971 1.00 0.00 H
|
| 166 |
+
HETATM 165 H53 UNL 1 -10.819 -1.293 2.096 1.00 0.00 H
|
| 167 |
+
HETATM 166 H54 UNL 1 -10.478 -2.823 2.977 1.00 0.00 H
|
| 168 |
+
HETATM 167 H55 UNL 1 -10.297 -2.776 0.030 1.00 0.00 H
|
| 169 |
+
HETATM 168 H56 UNL 1 -10.598 -4.067 1.127 1.00 0.00 H
|
| 170 |
+
HETATM 169 H57 UNL 1 -11.745 -2.859 0.840 1.00 0.00 H
|
| 171 |
+
HETATM 170 H58 UNL 1 -7.016 -5.118 1.875 1.00 0.00 H
|
| 172 |
+
HETATM 171 H59 UNL 1 -6.037 -7.407 0.529 1.00 0.00 H
|
| 173 |
+
HETATM 172 H60 UNL 1 -7.684 -7.114 1.223 1.00 0.00 H
|
| 174 |
+
HETATM 173 H61 UNL 1 -6.709 -6.628 -1.560 1.00 0.00 H
|
| 175 |
+
HETATM 174 H62 UNL 1 -8.360 -7.201 -1.015 1.00 0.00 H
|
| 176 |
+
HETATM 175 H63 UNL 1 -8.897 -4.938 -0.327 1.00 0.00 H
|
| 177 |
+
HETATM 176 H64 UNL 1 -7.895 -4.725 -1.858 1.00 0.00 H
|
| 178 |
+
HETATM 177 H65 UNL 1 -2.120 -5.978 -0.297 1.00 0.00 H
|
| 179 |
+
HETATM 178 H66 UNL 1 -4.514 -7.529 -1.333 1.00 0.00 H
|
| 180 |
+
HETATM 179 H67 UNL 1 -2.722 -7.683 -1.778 1.00 0.00 H
|
| 181 |
+
HETATM 180 H68 UNL 1 -4.093 -8.857 0.507 1.00 0.00 H
|
| 182 |
+
HETATM 181 H69 UNL 1 -2.293 -8.810 0.170 1.00 0.00 H
|
| 183 |
+
HETATM 182 H70 UNL 1 -1.961 -6.763 1.215 1.00 0.00 H
|
| 184 |
+
HETATM 183 H71 UNL 1 -3.219 -7.425 2.352 1.00 0.00 H
|
| 185 |
+
HETATM 184 H72 UNL 1 -3.229 -2.917 -1.760 1.00 0.00 H
|
| 186 |
+
HETATM 185 H73 UNL 1 -0.998 -4.283 -0.592 1.00 0.00 H
|
| 187 |
+
HETATM 186 H74 UNL 1 -1.183 -5.817 -2.551 1.00 0.00 H
|
| 188 |
+
HETATM 187 H75 UNL 1 1.234 -3.954 -2.857 1.00 0.00 H
|
| 189 |
+
HETATM 188 H76 UNL 1 1.107 -5.375 -1.765 1.00 0.00 H
|
| 190 |
+
HETATM 189 H77 UNL 1 -0.502 -3.599 -4.454 1.00 0.00 H
|
| 191 |
+
HETATM 190 H78 UNL 1 -1.338 -5.138 -4.711 1.00 0.00 H
|
| 192 |
+
HETATM 191 H79 UNL 1 -2.238 -3.833 -3.886 1.00 0.00 H
|
| 193 |
+
HETATM 192 H80 UNL 1 0.289 -6.700 -3.824 1.00 0.00 H
|
| 194 |
+
HETATM 193 H81 UNL 1 2.018 -6.404 -3.554 1.00 0.00 H
|
| 195 |
+
HETATM 194 H82 UNL 1 1.195 -5.402 -4.774 1.00 0.00 H
|
| 196 |
+
HETATM 195 H83 UNL 1 -0.326 -0.759 -0.710 1.00 0.00 H
|
| 197 |
+
HETATM 196 H84 UNL 1 2.051 -2.443 -1.235 1.00 0.00 H
|
| 198 |
+
HETATM 197 H85 UNL 1 3.191 -0.937 0.028 1.00 0.00 H
|
| 199 |
+
HETATM 198 H86 UNL 1 2.008 -0.065 -0.966 1.00 0.00 H
|
| 200 |
+
HETATM 199 H87 UNL 1 1.952 -4.788 1.354 1.00 0.00 H
|
| 201 |
+
HETATM 200 H88 UNL 1 3.981 -2.566 1.596 1.00 0.00 H
|
| 202 |
+
HETATM 201 H89 UNL 1 5.460 -4.280 2.386 1.00 0.00 H
|
| 203 |
+
HETATM 202 H90 UNL 1 3.830 -4.447 3.165 1.00 0.00 H
|
| 204 |
+
HETATM 203 H91 UNL 1 6.053 -5.886 0.541 1.00 0.00 H
|
| 205 |
+
HETATM 204 H92 UNL 1 2.531 -6.455 2.916 1.00 0.00 H
|
| 206 |
+
HETATM 205 H93 UNL 1 5.918 -8.241 -0.139 1.00 0.00 H
|
| 207 |
+
HETATM 206 H94 UNL 1 2.462 -8.807 2.183 1.00 0.00 H
|
| 208 |
+
HETATM 207 H95 UNL 1 4.138 -9.685 0.672 1.00 0.00 H
|
| 209 |
+
HETATM 208 H96 UNL 1 5.959 -2.131 1.536 1.00 0.00 H
|
| 210 |
+
HETATM 209 H97 UNL 1 8.467 -2.282 1.145 1.00 0.00 H
|
| 211 |
+
HETATM 210 H98 UNL 1 7.549 -3.784 1.176 1.00 0.00 H
|
| 212 |
+
HETATM 211 H99 UNL 1 8.722 -3.960 -0.876 1.00 0.00 H
|
| 213 |
+
HETATM 212 HA0 UNL 1 8.462 -2.254 -1.341 1.00 0.00 H
|
| 214 |
+
HETATM 213 HA1 UNL 1 6.667 -4.577 -1.605 1.00 0.00 H
|
| 215 |
+
HETATM 214 HA2 UNL 1 6.411 -2.979 -2.313 1.00 0.00 H
|
| 216 |
+
HETATM 215 HA3 UNL 1 5.942 1.172 0.229 1.00 0.00 H
|
| 217 |
+
HETATM 216 HA4 UNL 1 7.673 -0.266 2.069 1.00 0.00 H
|
| 218 |
+
HETATM 217 HA5 UNL 1 9.095 1.443 -0.099 1.00 0.00 H
|
| 219 |
+
HETATM 218 HA6 UNL 1 9.161 -0.354 -0.024 1.00 0.00 H
|
| 220 |
+
HETATM 219 HA7 UNL 1 12.197 0.616 1.861 1.00 0.00 H
|
| 221 |
+
CONECT 1 2 106 112
|
| 222 |
+
CONECT 2 3 112 113
|
| 223 |
+
CONECT 3 4 4 5
|
| 224 |
+
CONECT 5 6 114
|
| 225 |
+
CONECT 6 7 9 115
|
| 226 |
+
CONECT 7 8 8 16
|
| 227 |
+
CONECT 9 10 116 117
|
| 228 |
+
CONECT 10 11 118 119
|
| 229 |
+
CONECT 11 12 120 121
|
| 230 |
+
CONECT 12 13 122
|
| 231 |
+
CONECT 13 14 15 15
|
| 232 |
+
CONECT 14 123 124
|
| 233 |
+
CONECT 15 125
|
| 234 |
+
CONECT 16 17 126
|
| 235 |
+
CONECT 17 18 20 127
|
| 236 |
+
CONECT 18 19 19 22
|
| 237 |
+
CONECT 20 21 128 129
|
| 238 |
+
CONECT 21 85
|
| 239 |
+
CONECT 22 23 130
|
| 240 |
+
CONECT 23 24 26 131
|
| 241 |
+
CONECT 24 25 25 34
|
| 242 |
+
CONECT 26 27 132 133
|
| 243 |
+
CONECT 27 28 28 29
|
| 244 |
+
CONECT 28 30 134
|
| 245 |
+
CONECT 29 31 31 135
|
| 246 |
+
CONECT 30 32 32 136
|
| 247 |
+
CONECT 31 32 137
|
| 248 |
+
CONECT 32 33
|
| 249 |
+
CONECT 33 138
|
| 250 |
+
CONECT 34 35 139
|
| 251 |
+
CONECT 35 36 38 140
|
| 252 |
+
CONECT 36 37 37 43
|
| 253 |
+
CONECT 38 39 141 142
|
| 254 |
+
CONECT 39 40 143 144
|
| 255 |
+
CONECT 40 41 145 146
|
| 256 |
+
CONECT 41 42 147 148
|
| 257 |
+
CONECT 42 149 150 151
|
| 258 |
+
CONECT 43 44 152
|
| 259 |
+
CONECT 44 45 47 153
|
| 260 |
+
CONECT 45 46 46 49
|
| 261 |
+
CONECT 47 48 154 155
|
| 262 |
+
CONECT 48 156
|
| 263 |
+
CONECT 49 50 157
|
| 264 |
+
CONECT 50 51 53 158
|
| 265 |
+
CONECT 51 52 52 58
|
| 266 |
+
CONECT 53 54 159 160
|
| 267 |
+
CONECT 54 55 161 162
|
| 268 |
+
CONECT 55 56 163 164
|
| 269 |
+
CONECT 56 57 165 166
|
| 270 |
+
CONECT 57 167 168 169
|
| 271 |
+
CONECT 58 59 64
|
| 272 |
+
CONECT 59 60 62 170
|
| 273 |
+
CONECT 60 61 61 65
|
| 274 |
+
CONECT 62 63 171 172
|
| 275 |
+
CONECT 63 64 173 174
|
| 276 |
+
CONECT 64 175 176
|
| 277 |
+
CONECT 65 66 71
|
| 278 |
+
CONECT 66 67 69 177
|
| 279 |
+
CONECT 67 68 68 72
|
| 280 |
+
CONECT 69 70 178 179
|
| 281 |
+
CONECT 70 71 180 181
|
| 282 |
+
CONECT 71 182 183
|
| 283 |
+
CONECT 72 73 184
|
| 284 |
+
CONECT 73 74 76 185
|
| 285 |
+
CONECT 74 75 75 80
|
| 286 |
+
CONECT 76 77 78 186
|
| 287 |
+
CONECT 77 79 187 188
|
| 288 |
+
CONECT 78 189 190 191
|
| 289 |
+
CONECT 79 192 193 194
|
| 290 |
+
CONECT 80 81 195
|
| 291 |
+
CONECT 81 82 84 196
|
| 292 |
+
CONECT 82 83 83 86
|
| 293 |
+
CONECT 84 85 197 198
|
| 294 |
+
CONECT 86 87 199
|
| 295 |
+
CONECT 87 88 90 200
|
| 296 |
+
CONECT 88 89 89 97
|
| 297 |
+
CONECT 90 91 201 202
|
| 298 |
+
CONECT 91 92 92 93
|
| 299 |
+
CONECT 92 94 203
|
| 300 |
+
CONECT 93 95 95 204
|
| 301 |
+
CONECT 94 96 96 205
|
| 302 |
+
CONECT 95 96 206
|
| 303 |
+
CONECT 96 207
|
| 304 |
+
CONECT 97 98 103
|
| 305 |
+
CONECT 98 99 101 208
|
| 306 |
+
CONECT 99 100 100 104
|
| 307 |
+
CONECT 101 102 209 210
|
| 308 |
+
CONECT 102 103 211 212
|
| 309 |
+
CONECT 103 213 214
|
| 310 |
+
CONECT 104 105 215
|
| 311 |
+
CONECT 105 106 108 216
|
| 312 |
+
CONECT 106 107 107
|
| 313 |
+
CONECT 108 109 217 218
|
| 314 |
+
CONECT 109 110 111 111
|
| 315 |
+
CONECT 110 219
|
| 316 |
+
END
|
6d3y/6d3y_ligand.mol2
ADDED
|
@@ -0,0 +1,450 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:54 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6d3y_ligand
|
| 7 |
+
214 220 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 0.0350 8.7950 41.5520 N.am 1 GLY -0.0891
|
| 14 |
+
2 CA 0.9290 9.1420 40.4650 C.3 1 GLY 0.2896
|
| 15 |
+
3 C 0.3820 8.9360 39.0630 C.2 1 GLY 0.2370
|
| 16 |
+
4 O 0.9980 9.3880 38.0950 O.2 1 GLY -0.3915
|
| 17 |
+
5 N -0.7520 8.2490 38.9290 N.am 1 GLY -0.2615
|
| 18 |
+
6 CA -1.3560 8.0840 37.6090 C.3 1 GLY 0.1312
|
| 19 |
+
7 C -1.8990 9.4240 37.1390 C.2 1 GLY 0.2039
|
| 20 |
+
8 O -2.5670 10.1300 37.9010 O.2 1 GLY -0.3944
|
| 21 |
+
9 CB -2.5200 7.0870 37.6740 C.3 1 GLY -0.0092
|
| 22 |
+
10 CG -2.1310 5.6500 37.9530 C.3 1 GLY -0.0156
|
| 23 |
+
11 CD -3.1920 4.6590 37.4530 C.3 1 GLY 0.0627
|
| 24 |
+
12 NE -4.5570 4.9600 37.8960 N.pl3 1 GLY -0.2723
|
| 25 |
+
13 CZ -5.6020 5.1240 37.0870 C.cat 1 GLY 0.2882
|
| 26 |
+
14 NH1 -5.4520 5.0440 35.7670 N.pl3 1 GLY -0.2849
|
| 27 |
+
15 NH2 -6.8070 5.3690 37.5940 N.pl3 1 GLY -0.2849
|
| 28 |
+
16 N -1.6340 9.7710 35.8780 N.am 1 GLY -0.2629
|
| 29 |
+
17 CA -2.2590 10.9270 35.2490 C.3 1 GLY 0.1406
|
| 30 |
+
18 C -2.7930 10.5140 33.8890 C.2 1 GLY 0.2048
|
| 31 |
+
19 O -2.0910 9.8630 33.1070 O.2 1 GLY -0.3944
|
| 32 |
+
20 CB -1.3040 12.1250 35.0680 C.3 1 GLY 0.0443
|
| 33 |
+
21 SG -0.8440 13.0240 36.5800 S.3 1 GLY -0.0882
|
| 34 |
+
22 N -4.0360 10.8960 33.6080 N.am 1 GLY -0.2613
|
| 35 |
+
23 CA -4.5440 10.6800 32.2650 C.3 1 GLY 0.1565
|
| 36 |
+
24 C -3.8420 11.6030 31.2790 C.2 1 GLY 0.2065
|
| 37 |
+
25 O -3.2010 12.5920 31.6480 O.2 1 GLY -0.3943
|
| 38 |
+
26 CB -6.0450 10.9450 32.2050 C.3 1 GLY 0.0924
|
| 39 |
+
27 OG1 -6.2960 12.3450 32.3870 O.3 1 GLY -0.3874
|
| 40 |
+
28 CG2 -6.7860 10.1150 33.2510 C.3 1 GLY -0.0346
|
| 41 |
+
29 N -3.9840 11.2750 29.9950 N.am 1 GLY -0.2637
|
| 42 |
+
30 CA -3.3180 12.0070 28.9260 C.3 1 GLY 0.1310
|
| 43 |
+
31 C -4.2560 12.9740 28.2140 C.2 1 GLY 0.2040
|
| 44 |
+
32 O -4.1360 13.2070 27.0080 O.2 1 GLY -0.3944
|
| 45 |
+
33 CB -2.5980 11.0370 27.9980 C.3 1 GLY -0.0122
|
| 46 |
+
34 CG -1.4040 10.4300 28.7500 C.3 1 GLY -0.0440
|
| 47 |
+
35 CD -0.6350 9.4180 27.9630 C.3 1 GLY -0.0124
|
| 48 |
+
36 CE 0.4600 8.8330 28.8350 C.3 1 GLY -0.0354
|
| 49 |
+
37 NZ 1.2360 7.8210 28.1070 N.4 1 GLY 0.2185
|
| 50 |
+
38 N -5.2020 13.5370 28.9550 N.am 1 GLY -0.2616
|
| 51 |
+
39 CA -6.0910 14.5710 28.4570 C.3 1 GLY 0.1539
|
| 52 |
+
40 C -5.5040 15.9560 28.7330 C.2 1 GLY 0.2062
|
| 53 |
+
41 O -4.5660 16.1230 29.5150 O.2 1 GLY -0.3943
|
| 54 |
+
42 CB -7.4610 14.4310 29.1300 C.3 1 GLY 0.0843
|
| 55 |
+
43 OG -7.3280 14.3340 30.5560 O.3 1 GLY -0.3903
|
| 56 |
+
44 N -6.0800 16.9610 28.0820 N.am 1 GLY -0.2637
|
| 57 |
+
45 CA -5.7770 18.3550 28.3910 C.3 1 GLY 0.1313
|
| 58 |
+
46 C -6.9970 18.9840 29.0480 C.2 1 GLY 0.2064
|
| 59 |
+
47 O -8.0260 19.1670 28.3810 O.2 1 GLY -0.3942
|
| 60 |
+
48 CB -5.4070 19.1150 27.1120 C.3 1 GLY -0.0092
|
| 61 |
+
49 CG -5.0750 20.5820 27.3510 C.3 1 GLY -0.0156
|
| 62 |
+
50 CD -4.8240 21.3280 26.0500 C.3 1 GLY 0.0627
|
| 63 |
+
51 NE -6.0610 21.6000 25.3250 N.pl3 1 GLY -0.2723
|
| 64 |
+
52 CZ -6.8940 22.5960 25.6110 C.cat 1 GLY 0.2882
|
| 65 |
+
53 NH1 -6.6270 23.4240 26.6150 N.pl3 1 GLY -0.2849
|
| 66 |
+
54 NH2 -7.9930 22.7670 24.8920 N.pl3 1 GLY -0.2849
|
| 67 |
+
55 N -6.9630 19.2930 30.3540 N.am 1 GLY -0.2498
|
| 68 |
+
56 CA -5.8530 19.0520 31.2800 C.3 1 GLY 0.1340
|
| 69 |
+
57 C -5.8600 17.6110 31.7840 C.2 1 GLY 0.2066
|
| 70 |
+
58 O -6.8660 16.9180 31.6190 O.2 1 GLY -0.3942
|
| 71 |
+
59 CB -6.1580 20.0210 32.4270 C.3 1 GLY -0.0104
|
| 72 |
+
60 CG -7.6460 20.0520 32.4710 C.3 1 GLY -0.0281
|
| 73 |
+
61 CD -8.1160 19.9150 31.0320 C.3 1 GLY 0.0369
|
| 74 |
+
62 N -4.7450 17.1590 32.3550 N.am 1 GLY -0.2498
|
| 75 |
+
63 CA -4.6880 15.7910 32.8840 C.3 1 GLY 0.1338
|
| 76 |
+
64 C -5.5210 15.6510 34.1450 C.2 1 GLY 0.2041
|
| 77 |
+
65 O -5.6770 16.5910 34.9300 O.2 1 GLY -0.3944
|
| 78 |
+
66 CB -3.2020 15.6050 33.2100 C.3 1 GLY -0.0104
|
| 79 |
+
67 CG -2.7200 16.9830 33.4710 C.3 1 GLY -0.0281
|
| 80 |
+
68 CD -3.4580 17.8600 32.5040 C.3 1 GLY 0.0369
|
| 81 |
+
69 N -6.0520 14.4490 34.3300 N.am 1 GLY -0.2635
|
| 82 |
+
70 CA -6.7200 14.0530 35.5630 C.3 1 GLY 0.1335
|
| 83 |
+
71 C -5.7260 13.1960 36.3290 C.2 1 GLY 0.2042
|
| 84 |
+
72 O -5.2530 12.1790 35.8120 O.2 1 GLY -0.3944
|
| 85 |
+
73 CB -7.9940 13.2570 35.2470 C.3 1 GLY -0.0037
|
| 86 |
+
74 CG1 -8.9990 14.1470 34.5090 C.3 1 GLY -0.0491
|
| 87 |
+
75 CG2 -8.6090 12.6770 36.5110 C.3 1 GLY -0.0582
|
| 88 |
+
76 CD1 -9.9860 13.3900 33.6460 C.3 1 GLY -0.0648
|
| 89 |
+
77 N -5.3820 13.6080 37.5500 N.am 1 GLY -0.2629
|
| 90 |
+
78 CA -4.2950 12.9740 38.2820 C.3 1 GLY 0.1406
|
| 91 |
+
79 C -4.7810 12.3800 39.5960 C.2 1 GLY 0.2049
|
| 92 |
+
80 O -5.7800 12.8190 40.1820 O.2 1 GLY -0.3943
|
| 93 |
+
81 CB -3.1280 13.9370 38.5430 C.3 1 GLY 0.0443
|
| 94 |
+
82 SG -2.2680 14.4660 37.0270 S.3 1 GLY -0.0882
|
| 95 |
+
83 N -4.0420 11.3840 40.0620 N.am 1 GLY -0.2619
|
| 96 |
+
84 CA -4.3850 10.6150 41.2450 C.3 1 GLY 0.1406
|
| 97 |
+
85 C -3.2200 10.6170 42.2240 C.2 1 GLY 0.2085
|
| 98 |
+
86 O -2.0690 10.8190 41.8300 O.2 1 GLY -0.3940
|
| 99 |
+
87 CB -4.7280 9.1730 40.8380 C.3 1 GLY 0.0214
|
| 100 |
+
88 CG -5.9440 9.0770 39.9470 C.ar 1 GLY -0.0386
|
| 101 |
+
89 CD1 -7.2110 8.9590 40.4880 C.ar 1 GLY -0.0601
|
| 102 |
+
90 CD2 -5.8170 9.1450 38.5720 C.ar 1 GLY -0.0601
|
| 103 |
+
91 CE1 -8.3340 8.8860 39.6570 C.ar 1 GLY -0.0686
|
| 104 |
+
92 CE2 -6.9230 9.0800 37.7470 C.ar 1 GLY -0.0686
|
| 105 |
+
93 CZ -8.1810 8.9470 38.2880 C.ar 1 GLY -0.0687
|
| 106 |
+
94 N -3.4940 10.4120 43.5120 N.am 1 GLY -0.2497
|
| 107 |
+
95 CA -2.4080 10.4660 44.5080 C.3 1 GLY 0.1338
|
| 108 |
+
96 C -1.2940 9.4580 44.2800 C.2 1 GLY 0.2042
|
| 109 |
+
97 O -0.1570 9.7030 44.7090 O.2 1 GLY -0.3944
|
| 110 |
+
98 CB -3.1410 10.2250 45.8370 C.3 1 GLY -0.0104
|
| 111 |
+
99 CG -4.5270 10.7090 45.5770 C.3 1 GLY -0.0281
|
| 112 |
+
100 CD -4.8230 10.3540 44.1440 C.3 1 GLY 0.0369
|
| 113 |
+
101 N -1.5780 8.3320 43.6310 N.am 1 GLY -0.2622
|
| 114 |
+
102 CA -0.5500 7.3170 43.3840 C.3 1 GLY 0.1443
|
| 115 |
+
103 C 0.3100 7.6430 42.1690 C.2 1 GLY 0.2343
|
| 116 |
+
104 O 1.2390 6.8970 41.8560 O.2 1 GLY -0.3938
|
| 117 |
+
105 CB -1.1760 5.9250 43.2300 C.3 1 GLY 0.0406
|
| 118 |
+
106 CG -1.7590 5.6830 41.8390 C.2 1 GLY 0.0393
|
| 119 |
+
107 OD1 -2.1960 6.6480 41.1660 O.co2 1 GLY -0.5688
|
| 120 |
+
108 OD2 -1.7830 4.5000 41.4290 O.co2 1 GLY -0.5688
|
| 121 |
+
109 OXT 0.0740 8.6520 41.5020 O.3 1 GLY -0.1970
|
| 122 |
+
110 H1 1.9536 9.5399 40.5091 H 1 GLY 0.1177
|
| 123 |
+
111 H2 -1.1899 7.8461 39.7327 H 1 GLY 0.1884
|
| 124 |
+
112 H3 -0.5967 7.7193 36.9016 H 1 GLY 0.0800
|
| 125 |
+
113 H4 -3.0448 7.1148 36.7077 H 1 GLY 0.0313
|
| 126 |
+
114 H5 -3.2029 7.4145 38.4717 H 1 GLY 0.0313
|
| 127 |
+
115 H6 -2.0072 5.5200 39.0382 H 1 GLY 0.0301
|
| 128 |
+
116 H7 -1.1782 5.4354 37.4469 H 1 GLY 0.0301
|
| 129 |
+
117 H8 -2.9252 3.6560 37.8174 H 1 GLY 0.0689
|
| 130 |
+
118 H9 -3.1778 4.6653 36.3531 H 1 GLY 0.0689
|
| 131 |
+
119 H10 -4.7198 5.0515 38.9089 H 1 GLY 0.2642
|
| 132 |
+
120 H11 -6.2649 5.1720 35.1476 H 1 GLY 0.2615
|
| 133 |
+
121 H12 -4.5230 4.8541 35.3648 H 1 GLY 0.2615
|
| 134 |
+
122 H13 -6.9332 5.4328 38.6142 H 1 GLY 0.2615
|
| 135 |
+
123 H14 -7.6139 5.4950 36.9664 H 1 GLY 0.2615
|
| 136 |
+
124 H15 -0.9873 9.2213 35.3491 H 1 GLY 0.1884
|
| 137 |
+
125 H16 -3.0980 11.2505 35.8826 H 1 GLY 0.0808
|
| 138 |
+
126 H17 -1.7888 12.8402 34.3873 H 1 GLY 0.0432
|
| 139 |
+
127 H18 -0.3787 11.7493 34.6069 H 1 GLY 0.0432
|
| 140 |
+
128 H19 -4.6088 11.3232 34.3075 H 1 GLY 0.1884
|
| 141 |
+
129 H20 -4.3528 9.6352 31.9790 H 1 GLY 0.0826
|
| 142 |
+
130 H21 -6.4117 10.6518 31.2102 H 1 GLY 0.0639
|
| 143 |
+
131 H22 -5.8612 12.8355 31.6994 H 1 GLY 0.2101
|
| 144 |
+
132 H23 -7.8642 10.3234 33.1878 H 1 GLY 0.0257
|
| 145 |
+
133 H24 -6.4200 10.3781 34.2544 H 1 GLY 0.0257
|
| 146 |
+
134 H25 -6.6076 9.0458 33.0643 H 1 GLY 0.0257
|
| 147 |
+
135 H26 -4.5683 10.4991 29.7571 H 1 GLY 0.1883
|
| 148 |
+
136 H27 -2.5405 12.6262 29.3972 H 1 GLY 0.0800
|
| 149 |
+
137 H28 -2.2401 11.5738 27.1071 H 1 GLY 0.0312
|
| 150 |
+
138 H29 -3.2878 10.2369 27.6916 H 1 GLY 0.0312
|
| 151 |
+
139 H30 -1.7814 9.9439 29.6617 H 1 GLY 0.0269
|
| 152 |
+
140 H31 -0.7192 11.2455 29.0259 H 1 GLY 0.0269
|
| 153 |
+
141 H32 -0.1854 9.9009 27.0829 H 1 GLY 0.0317
|
| 154 |
+
142 H33 -1.3120 8.6154 27.6351 H 1 GLY 0.0317
|
| 155 |
+
143 H34 0.0028 8.3662 29.7199 H 1 GLY 0.0813
|
| 156 |
+
144 H35 1.1346 9.6411 29.1540 H 1 GLY 0.0813
|
| 157 |
+
145 H36 1.9543 7.4508 28.7096 H 1 GLY 0.1994
|
| 158 |
+
146 H37 1.6618 8.2429 27.2966 H 1 GLY 0.1994
|
| 159 |
+
147 H38 0.6247 7.0746 27.8152 H 1 GLY 0.1994
|
| 160 |
+
148 H39 -5.3076 13.2344 29.9022 H 1 GLY 0.1884
|
| 161 |
+
149 H40 -6.2113 14.4469 27.3707 H 1 GLY 0.0823
|
| 162 |
+
150 H41 -7.9558 13.5239 28.7527 H 1 GLY 0.0606
|
| 163 |
+
151 H42 -8.0733 15.3114 28.8853 H 1 GLY 0.0606
|
| 164 |
+
152 H43 -6.9044 15.1171 30.8874 H 1 GLY 0.2097
|
| 165 |
+
153 H44 -6.7403 16.7564 27.3594 H 1 GLY 0.1883
|
| 166 |
+
154 H45 -4.9276 18.3960 29.0887 H 1 GLY 0.0800
|
| 167 |
+
155 H46 -6.2569 19.0594 26.4159 H 1 GLY 0.0313
|
| 168 |
+
156 H47 -4.5300 18.6289 26.6596 H 1 GLY 0.0313
|
| 169 |
+
157 H48 -4.1721 20.6446 27.9762 H 1 GLY 0.0301
|
| 170 |
+
158 H49 -5.9178 21.0561 27.8754 H 1 GLY 0.0301
|
| 171 |
+
159 H50 -4.1664 20.7184 25.4129 H 1 GLY 0.0689
|
| 172 |
+
160 H51 -4.3298 22.2837 26.2789 H 1 GLY 0.0689
|
| 173 |
+
161 H52 -6.3048 20.9794 24.5399 H 1 GLY 0.2642
|
| 174 |
+
162 H53 -7.2748 24.1944 26.8334 H 1 GLY 0.2615
|
| 175 |
+
163 H54 -5.7721 23.2956 27.1750 H 1 GLY 0.2615
|
| 176 |
+
164 H55 -8.2034 22.1271 24.1128 H 1 GLY 0.2615
|
| 177 |
+
165 H56 -8.6373 23.5399 25.1120 H 1 GLY 0.2615
|
| 178 |
+
166 H57 -4.8843 19.2771 30.8100 H 1 GLY 0.0802
|
| 179 |
+
167 H58 -5.7502 21.0206 32.2159 H 1 GLY 0.0313
|
| 180 |
+
168 H59 -5.7445 19.6492 33.3761 H 1 GLY 0.0313
|
| 181 |
+
169 H60 -7.9951 21.0041 32.8971 H 1 GLY 0.0287
|
| 182 |
+
170 H61 -8.0270 19.2172 33.0776 H 1 GLY 0.0287
|
| 183 |
+
171 H62 -9.0051 19.2705 30.9680 H 1 GLY 0.0524
|
| 184 |
+
172 H63 -8.3445 20.8992 30.5971 H 1 GLY 0.0524
|
| 185 |
+
173 H64 -5.0270 15.0622 32.1331 H 1 GLY 0.0802
|
| 186 |
+
174 H65 -2.6674 15.1579 32.3590 H 1 GLY 0.0313
|
| 187 |
+
175 H66 -3.0726 14.9701 34.0989 H 1 GLY 0.0313
|
| 188 |
+
176 H67 -1.6356 17.0493 33.2985 H 1 GLY 0.0287
|
| 189 |
+
177 H68 -2.9454 17.2787 34.5062 H 1 GLY 0.0287
|
| 190 |
+
178 H69 -3.6011 18.8708 32.9137 H 1 GLY 0.0524
|
| 191 |
+
179 H70 -2.9276 17.9257 31.5426 H 1 GLY 0.0524
|
| 192 |
+
180 H71 -5.9907 13.7825 33.5870 H 1 GLY 0.1883
|
| 193 |
+
181 H72 -6.9850 14.9426 36.1532 H 1 GLY 0.0803
|
| 194 |
+
182 H73 -7.7223 12.4211 34.5856 H 1 GLY 0.0345
|
| 195 |
+
183 H74 -8.4376 14.8390 33.8640 H 1 GLY 0.0267
|
| 196 |
+
184 H75 -9.5653 14.7209 35.2573 H 1 GLY 0.0267
|
| 197 |
+
185 H76 -7.8688 12.0432 37.0214 H 1 GLY 0.0235
|
| 198 |
+
186 H77 -9.4891 12.0725 36.2465 H 1 GLY 0.0235
|
| 199 |
+
187 H78 -8.9139 13.4957 37.1795 H 1 GLY 0.0235
|
| 200 |
+
188 H79 -10.6661 14.1022 33.1559 H 1 GLY 0.0230
|
| 201 |
+
189 H80 -10.5684 12.6999 34.2741 H 1 GLY 0.0230
|
| 202 |
+
190 H81 -9.4407 12.8180 32.8809 H 1 GLY 0.0230
|
| 203 |
+
191 H82 -5.8800 14.3665 37.9704 H 1 GLY 0.1884
|
| 204 |
+
192 H83 -3.9157 12.1504 37.6593 H 1 GLY 0.0808
|
| 205 |
+
193 H84 -2.4013 13.4338 39.1977 H 1 GLY 0.0432
|
| 206 |
+
194 H85 -3.5209 14.8306 39.0500 H 1 GLY 0.0432
|
| 207 |
+
195 H86 -3.2023 11.1490 39.5724 H 1 GLY 0.1885
|
| 208 |
+
196 H87 -5.2611 11.0707 41.7295 H 1 GLY 0.0823
|
| 209 |
+
197 H88 -4.9166 8.5881 41.7503 H 1 GLY 0.0474
|
| 210 |
+
198 H89 -3.8673 8.7476 40.3011 H 1 GLY 0.0474
|
| 211 |
+
199 H90 -7.3350 8.9228 41.5643 H 1 GLY 0.0557
|
| 212 |
+
200 H91 -4.8315 9.2513 38.1333 H 1 GLY 0.0557
|
| 213 |
+
201 H92 -9.3229 8.7816 40.0886 H 1 GLY 0.0599
|
| 214 |
+
202 H93 -6.7996 9.1339 36.6714 H 1 GLY 0.0599
|
| 215 |
+
203 H94 -9.0485 8.8904 37.6405 H 1 GLY 0.0559
|
| 216 |
+
204 H95 -1.9575 11.4695 44.5045 H 1 GLY 0.0802
|
| 217 |
+
205 H96 -2.6731 10.7978 46.6512 H 1 GLY 0.0313
|
| 218 |
+
206 H97 -3.1422 9.1556 46.0946 H 1 GLY 0.0313
|
| 219 |
+
207 H98 -4.5861 11.7978 45.7220 H 1 GLY 0.0287
|
| 220 |
+
208 H99 -5.2396 10.2102 46.2503 H 1 GLY 0.0287
|
| 221 |
+
209 H100 -5.2547 9.3452 44.0669 H 1 GLY 0.0524
|
| 222 |
+
210 H101 -5.5101 11.0827 43.6892 H 1 GLY 0.0524
|
| 223 |
+
211 H102 -2.5105 8.1752 43.3055 H 1 GLY 0.1884
|
| 224 |
+
212 H103 0.1104 7.2954 44.2634 H 1 GLY 0.0818
|
| 225 |
+
213 H104 -1.9820 5.8192 43.9710 H 1 GLY 0.0478
|
| 226 |
+
214 H105 -0.4004 5.1688 43.4213 H 1 GLY 0.0478
|
| 227 |
+
@<TRIPOS>BOND
|
| 228 |
+
1 1 2 1
|
| 229 |
+
2 1 103 am
|
| 230 |
+
3 1 109 1
|
| 231 |
+
4 2 3 1
|
| 232 |
+
5 2 109 1
|
| 233 |
+
6 3 4 2
|
| 234 |
+
7 3 5 am
|
| 235 |
+
8 5 6 1
|
| 236 |
+
9 6 7 1
|
| 237 |
+
10 6 9 1
|
| 238 |
+
11 7 8 2
|
| 239 |
+
12 7 16 am
|
| 240 |
+
13 9 10 1
|
| 241 |
+
14 10 11 1
|
| 242 |
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|
| 243 |
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|
| 244 |
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|
| 245 |
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|
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@<TRIPOS>SUBSTRUCTURE
|
| 449 |
+
1 GLY 1
|
| 450 |
+
|
6d3y/6d3y_ligand.sdf
ADDED
|
@@ -0,0 +1,438 @@
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|
| 1 |
+
6d3y_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
213219 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.0350 8.7950 41.5520 N 0 0 0 0 0
|
| 6 |
+
0.9290 9.1420 40.4650 C 0 0 0 0 0
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| 7 |
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0.3820 8.9360 39.0630 C 0 0 0 0 0
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| 8 |
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0.9980 9.3880 38.0950 O 0 0 0 0 0
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| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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-3.1920 4.6590 37.4530 C 0 0 0 0 0
|
| 16 |
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|
| 17 |
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-5.6020 5.1240 37.0870 C 0 0 0 0 0
|
| 18 |
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-5.4520 5.0440 35.7670 N 0 0 0 0 0
|
| 19 |
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|
| 20 |
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-1.6340 9.7710 35.8780 N 0 0 0 0 0
|
| 21 |
+
-2.2590 10.9270 35.2490 C 0 0 0 0 0
|
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95 96 1 0 0 0
|
| 321 |
+
95 98 1 0 0 0
|
| 322 |
+
96 97 2 0 0 0
|
| 323 |
+
96101 1 0 0 0
|
| 324 |
+
98 99 1 0 0 0
|
| 325 |
+
99100 1 0 0 0
|
| 326 |
+
101102 1 0 0 0
|
| 327 |
+
102103 1 0 0 0
|
| 328 |
+
102105 1 0 0 0
|
| 329 |
+
103104 2 0 0 0
|
| 330 |
+
105106 1 0 0 0
|
| 331 |
+
106107 1 0 0 0
|
| 332 |
+
106108 2 0 0 0
|
| 333 |
+
2110 1 0 0 0
|
| 334 |
+
5111 1 0 0 0
|
| 335 |
+
6112 1 0 0 0
|
| 336 |
+
9113 1 0 0 0
|
| 337 |
+
9114 1 0 0 0
|
| 338 |
+
10115 1 0 0 0
|
| 339 |
+
10116 1 0 0 0
|
| 340 |
+
11117 1 0 0 0
|
| 341 |
+
11118 1 0 0 0
|
| 342 |
+
12119 1 0 0 0
|
| 343 |
+
14120 1 0 0 0
|
| 344 |
+
14121 1 0 0 0
|
| 345 |
+
15122 1 0 0 0
|
| 346 |
+
16123 1 0 0 0
|
| 347 |
+
17124 1 0 0 0
|
| 348 |
+
20125 1 0 0 0
|
| 349 |
+
20126 1 0 0 0
|
| 350 |
+
22127 1 0 0 0
|
| 351 |
+
23128 1 0 0 0
|
| 352 |
+
26129 1 0 0 0
|
| 353 |
+
27130 1 0 0 0
|
| 354 |
+
28131 1 0 0 0
|
| 355 |
+
28132 1 0 0 0
|
| 356 |
+
28133 1 0 0 0
|
| 357 |
+
29134 1 0 0 0
|
| 358 |
+
30135 1 0 0 0
|
| 359 |
+
33136 1 0 0 0
|
| 360 |
+
33137 1 0 0 0
|
| 361 |
+
34138 1 0 0 0
|
| 362 |
+
34139 1 0 0 0
|
| 363 |
+
35140 1 0 0 0
|
| 364 |
+
35141 1 0 0 0
|
| 365 |
+
36142 1 0 0 0
|
| 366 |
+
36143 1 0 0 0
|
| 367 |
+
37144 1 0 0 0
|
| 368 |
+
37145 1 0 0 0
|
| 369 |
+
37146 1 0 0 0
|
| 370 |
+
38147 1 0 0 0
|
| 371 |
+
39148 1 0 0 0
|
| 372 |
+
42149 1 0 0 0
|
| 373 |
+
42150 1 0 0 0
|
| 374 |
+
43151 1 0 0 0
|
| 375 |
+
44152 1 0 0 0
|
| 376 |
+
45153 1 0 0 0
|
| 377 |
+
48154 1 0 0 0
|
| 378 |
+
48155 1 0 0 0
|
| 379 |
+
49156 1 0 0 0
|
| 380 |
+
49157 1 0 0 0
|
| 381 |
+
50158 1 0 0 0
|
| 382 |
+
50159 1 0 0 0
|
| 383 |
+
51160 1 0 0 0
|
| 384 |
+
53161 1 0 0 0
|
| 385 |
+
53162 1 0 0 0
|
| 386 |
+
54163 1 0 0 0
|
| 387 |
+
56164 1 0 0 0
|
| 388 |
+
59165 1 0 0 0
|
| 389 |
+
59166 1 0 0 0
|
| 390 |
+
60167 1 0 0 0
|
| 391 |
+
60168 1 0 0 0
|
| 392 |
+
61169 1 0 0 0
|
| 393 |
+
61170 1 0 0 0
|
| 394 |
+
63171 1 0 0 0
|
| 395 |
+
66172 1 0 0 0
|
| 396 |
+
66173 1 0 0 0
|
| 397 |
+
67174 1 0 0 0
|
| 398 |
+
67175 1 0 0 0
|
| 399 |
+
68176 1 0 0 0
|
| 400 |
+
68177 1 0 0 0
|
| 401 |
+
69178 1 0 0 0
|
| 402 |
+
70179 1 0 0 0
|
| 403 |
+
73180 1 0 0 0
|
| 404 |
+
74181 1 0 0 0
|
| 405 |
+
74182 1 0 0 0
|
| 406 |
+
75183 1 0 0 0
|
| 407 |
+
75184 1 0 0 0
|
| 408 |
+
75185 1 0 0 0
|
| 409 |
+
76186 1 0 0 0
|
| 410 |
+
76187 1 0 0 0
|
| 411 |
+
76188 1 0 0 0
|
| 412 |
+
77189 1 0 0 0
|
| 413 |
+
78190 1 0 0 0
|
| 414 |
+
81191 1 0 0 0
|
| 415 |
+
81192 1 0 0 0
|
| 416 |
+
83193 1 0 0 0
|
| 417 |
+
84194 1 0 0 0
|
| 418 |
+
87195 1 0 0 0
|
| 419 |
+
87196 1 0 0 0
|
| 420 |
+
89197 1 0 0 0
|
| 421 |
+
90198 1 0 0 0
|
| 422 |
+
91199 1 0 0 0
|
| 423 |
+
92200 1 0 0 0
|
| 424 |
+
93201 1 0 0 0
|
| 425 |
+
95202 1 0 0 0
|
| 426 |
+
98203 1 0 0 0
|
| 427 |
+
98204 1 0 0 0
|
| 428 |
+
99205 1 0 0 0
|
| 429 |
+
99206 1 0 0 0
|
| 430 |
+
100207 1 0 0 0
|
| 431 |
+
100208 1 0 0 0
|
| 432 |
+
101209 1 0 0 0
|
| 433 |
+
102210 1 0 0 0
|
| 434 |
+
105211 1 0 0 0
|
| 435 |
+
105212 1 0 0 0
|
| 436 |
+
107213 1 0 0 0
|
| 437 |
+
M END
|
| 438 |
+
$$$$
|
6d3y/6d3y_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6d3y/6d3y_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6d3y/6d3y_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6d3y/6d3y_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,307 @@
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6d3y_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -6.056 1.229 -0.532 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 -6.469 2.507 -0.029 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -6.059 3.626 -0.898 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 -6.908 3.847 -1.852 1.00 0.00 O
|
| 6 |
+
HETATM 5 N2 UNL 1 -4.934 4.438 -0.838 1.00 0.00 N
|
| 7 |
+
HETATM 6 C3 UNL 1 -4.443 5.310 0.205 1.00 0.00 C
|
| 8 |
+
HETATM 7 C4 UNL 1 -3.008 5.647 -0.028 1.00 0.00 C
|
| 9 |
+
HETATM 8 O2 UNL 1 -2.746 6.857 -0.271 1.00 0.00 O
|
| 10 |
+
HETATM 9 C5 UNL 1 -4.740 4.895 1.595 1.00 0.00 C
|
| 11 |
+
HETATM 10 C6 UNL 1 -4.188 5.893 2.565 1.00 0.00 C
|
| 12 |
+
HETATM 11 C7 UNL 1 -4.757 7.269 2.464 1.00 0.00 C
|
| 13 |
+
HETATM 12 N3 UNL 1 -6.186 7.185 2.712 1.00 0.00 N
|
| 14 |
+
HETATM 13 C8 UNL 1 -6.665 6.847 3.999 1.00 0.00 C
|
| 15 |
+
HETATM 14 N4 UNL 1 -8.060 6.513 4.134 1.00 0.00 N
|
| 16 |
+
HETATM 15 N5 UNL 1 -5.906 6.830 5.034 1.00 0.00 N
|
| 17 |
+
HETATM 16 N6 UNL 1 -1.913 4.773 -0.013 1.00 0.00 N
|
| 18 |
+
HETATM 17 C9 UNL 1 -1.402 3.955 1.060 1.00 0.00 C
|
| 19 |
+
HETATM 18 C10 UNL 1 -0.285 4.613 1.786 1.00 0.00 C
|
| 20 |
+
HETATM 19 O3 UNL 1 -0.608 5.092 2.941 1.00 0.00 O
|
| 21 |
+
HETATM 20 C11 UNL 1 -0.982 2.594 0.473 1.00 0.00 C
|
| 22 |
+
HETATM 21 S1 UNL 1 -2.270 1.358 0.702 1.00 0.00 S
|
| 23 |
+
HETATM 22 N7 UNL 1 1.038 4.776 1.390 1.00 0.00 N
|
| 24 |
+
HETATM 23 C12 UNL 1 1.592 5.399 0.226 1.00 0.00 C
|
| 25 |
+
HETATM 24 C13 UNL 1 3.077 5.520 0.371 1.00 0.00 C
|
| 26 |
+
HETATM 25 O4 UNL 1 3.464 6.132 1.402 1.00 0.00 O
|
| 27 |
+
HETATM 26 C14 UNL 1 1.053 6.745 -0.123 1.00 0.00 C
|
| 28 |
+
HETATM 27 O5 UNL 1 1.724 7.217 -1.277 1.00 0.00 O
|
| 29 |
+
HETATM 28 C15 UNL 1 1.144 7.786 0.935 1.00 0.00 C
|
| 30 |
+
HETATM 29 N8 UNL 1 4.038 5.028 -0.505 1.00 0.00 N
|
| 31 |
+
HETATM 30 C16 UNL 1 3.826 4.000 -1.498 1.00 0.00 C
|
| 32 |
+
HETATM 31 C17 UNL 1 3.674 2.638 -0.914 1.00 0.00 C
|
| 33 |
+
HETATM 32 O6 UNL 1 2.740 1.905 -1.427 1.00 0.00 O
|
| 34 |
+
HETATM 33 C18 UNL 1 4.798 3.983 -2.622 1.00 0.00 C
|
| 35 |
+
HETATM 34 C19 UNL 1 4.834 5.208 -3.476 1.00 0.00 C
|
| 36 |
+
HETATM 35 C20 UNL 1 5.169 6.490 -2.771 1.00 0.00 C
|
| 37 |
+
HETATM 36 C21 UNL 1 5.218 7.653 -3.780 1.00 0.00 C
|
| 38 |
+
HETATM 37 N9 UNL 1 3.940 7.820 -4.432 1.00 0.00 N1+
|
| 39 |
+
HETATM 38 N10 UNL 1 4.410 2.064 0.111 1.00 0.00 N
|
| 40 |
+
HETATM 39 C22 UNL 1 5.829 1.818 0.212 1.00 0.00 C
|
| 41 |
+
HETATM 40 C23 UNL 1 6.076 0.642 1.087 1.00 0.00 C
|
| 42 |
+
HETATM 41 O7 UNL 1 5.447 0.671 2.206 1.00 0.00 O
|
| 43 |
+
HETATM 42 C24 UNL 1 6.569 2.974 0.904 1.00 0.00 C
|
| 44 |
+
HETATM 43 O8 UNL 1 6.089 3.180 2.173 1.00 0.00 O
|
| 45 |
+
HETATM 44 N11 UNL 1 6.891 -0.455 0.834 1.00 0.00 N
|
| 46 |
+
HETATM 45 C25 UNL 1 7.495 -0.818 -0.424 1.00 0.00 C
|
| 47 |
+
HETATM 46 C26 UNL 1 7.612 -2.261 -0.672 1.00 0.00 C
|
| 48 |
+
HETATM 47 O9 UNL 1 8.460 -2.576 -1.590 1.00 0.00 O
|
| 49 |
+
HETATM 48 C27 UNL 1 8.808 -0.094 -0.518 1.00 0.00 C
|
| 50 |
+
HETATM 49 C28 UNL 1 9.815 -0.323 0.531 1.00 0.00 C
|
| 51 |
+
HETATM 50 C29 UNL 1 10.301 -1.734 0.637 1.00 0.00 C
|
| 52 |
+
HETATM 51 N12 UNL 1 11.299 -1.791 1.706 1.00 0.00 N
|
| 53 |
+
HETATM 52 C30 UNL 1 11.945 -3.009 1.988 1.00 0.00 C
|
| 54 |
+
HETATM 53 N13 UNL 1 13.059 -2.985 2.883 1.00 0.00 N
|
| 55 |
+
HETATM 54 N14 UNL 1 11.570 -4.126 1.469 1.00 0.00 N
|
| 56 |
+
HETATM 55 N15 UNL 1 6.952 -3.351 -0.073 1.00 0.00 N
|
| 57 |
+
HETATM 56 C31 UNL 1 5.568 -3.771 -0.160 1.00 0.00 C
|
| 58 |
+
HETATM 57 C32 UNL 1 4.748 -3.228 -1.211 1.00 0.00 C
|
| 59 |
+
HETATM 58 O10 UNL 1 5.156 -2.177 -1.779 1.00 0.00 O
|
| 60 |
+
HETATM 59 C33 UNL 1 5.174 -3.612 1.275 1.00 0.00 C
|
| 61 |
+
HETATM 60 C34 UNL 1 6.442 -4.126 1.992 1.00 0.00 C
|
| 62 |
+
HETATM 61 C35 UNL 1 7.412 -4.426 0.840 1.00 0.00 C
|
| 63 |
+
HETATM 62 N16 UNL 1 3.538 -3.670 -1.741 1.00 0.00 N
|
| 64 |
+
HETATM 63 C36 UNL 1 2.251 -3.877 -1.053 1.00 0.00 C
|
| 65 |
+
HETATM 64 C37 UNL 1 2.101 -3.239 0.215 1.00 0.00 C
|
| 66 |
+
HETATM 65 O11 UNL 1 2.510 -2.049 0.282 1.00 0.00 O
|
| 67 |
+
HETATM 66 C38 UNL 1 2.270 -5.368 -1.170 1.00 0.00 C
|
| 68 |
+
HETATM 67 C39 UNL 1 2.611 -5.510 -2.671 1.00 0.00 C
|
| 69 |
+
HETATM 68 C40 UNL 1 3.063 -4.096 -3.085 1.00 0.00 C
|
| 70 |
+
HETATM 69 N17 UNL 1 1.566 -3.714 1.428 1.00 0.00 N
|
| 71 |
+
HETATM 70 C41 UNL 1 0.434 -4.664 1.556 1.00 0.00 C
|
| 72 |
+
HETATM 71 C42 UNL 1 -0.569 -4.017 2.445 1.00 0.00 C
|
| 73 |
+
HETATM 72 O12 UNL 1 -0.071 -3.690 3.598 1.00 0.00 O
|
| 74 |
+
HETATM 73 C43 UNL 1 0.865 -5.952 2.115 1.00 0.00 C
|
| 75 |
+
HETATM 74 C44 UNL 1 -0.200 -6.980 2.236 1.00 0.00 C
|
| 76 |
+
HETATM 75 C45 UNL 1 1.426 -5.813 3.550 1.00 0.00 C
|
| 77 |
+
HETATM 76 C46 UNL 1 -1.369 -6.743 3.085 1.00 0.00 C
|
| 78 |
+
HETATM 77 N18 UNL 1 -1.902 -3.730 2.210 1.00 0.00 N
|
| 79 |
+
HETATM 78 C47 UNL 1 -2.501 -2.919 1.149 1.00 0.00 C
|
| 80 |
+
HETATM 79 C48 UNL 1 -3.071 -3.726 0.043 1.00 0.00 C
|
| 81 |
+
HETATM 80 O13 UNL 1 -2.932 -5.008 0.276 1.00 0.00 O
|
| 82 |
+
HETATM 81 C49 UNL 1 -1.587 -1.803 0.679 1.00 0.00 C
|
| 83 |
+
HETATM 82 S2 UNL 1 -1.640 -0.349 1.757 1.00 0.00 S
|
| 84 |
+
HETATM 83 N19 UNL 1 -3.691 -3.434 -1.133 1.00 0.00 N
|
| 85 |
+
HETATM 84 C50 UNL 1 -5.038 -2.996 -1.531 1.00 0.00 C
|
| 86 |
+
HETATM 85 C51 UNL 1 -5.954 -2.669 -0.477 1.00 0.00 C
|
| 87 |
+
HETATM 86 O14 UNL 1 -5.412 -1.782 0.352 1.00 0.00 O
|
| 88 |
+
HETATM 87 C52 UNL 1 -5.478 -3.753 -2.730 1.00 0.00 C
|
| 89 |
+
HETATM 88 C53 UNL 1 -5.567 -5.204 -2.648 1.00 0.00 C
|
| 90 |
+
HETATM 89 C54 UNL 1 -6.782 -5.768 -2.363 1.00 0.00 C
|
| 91 |
+
HETATM 90 C55 UNL 1 -4.477 -6.005 -2.843 1.00 0.00 C
|
| 92 |
+
HETATM 91 C56 UNL 1 -6.902 -7.134 -2.274 1.00 0.00 C
|
| 93 |
+
HETATM 92 C57 UNL 1 -4.618 -7.371 -2.749 1.00 0.00 C
|
| 94 |
+
HETATM 93 C58 UNL 1 -5.820 -7.981 -2.465 1.00 0.00 C
|
| 95 |
+
HETATM 94 N20 UNL 1 -7.276 -3.062 -0.119 1.00 0.00 N
|
| 96 |
+
HETATM 95 C59 UNL 1 -8.488 -2.785 -0.858 1.00 0.00 C
|
| 97 |
+
HETATM 96 C60 UNL 1 -9.110 -1.492 -0.370 1.00 0.00 C
|
| 98 |
+
HETATM 97 O15 UNL 1 -10.207 -1.505 0.255 1.00 0.00 O
|
| 99 |
+
HETATM 98 C61 UNL 1 -9.483 -3.857 -0.529 1.00 0.00 C
|
| 100 |
+
HETATM 99 C62 UNL 1 -8.813 -4.682 0.518 1.00 0.00 C
|
| 101 |
+
HETATM 100 C63 UNL 1 -7.717 -3.756 1.077 1.00 0.00 C
|
| 102 |
+
HETATM 101 N21 UNL 1 -8.500 -0.234 -0.587 1.00 0.00 N
|
| 103 |
+
HETATM 102 C64 UNL 1 -7.943 0.232 -1.846 1.00 0.00 C
|
| 104 |
+
HETATM 103 C65 UNL 1 -6.538 0.685 -1.733 1.00 0.00 C
|
| 105 |
+
HETATM 104 O16 UNL 1 -5.836 0.533 -2.790 1.00 0.00 O
|
| 106 |
+
HETATM 105 C66 UNL 1 -8.857 1.317 -2.369 1.00 0.00 C
|
| 107 |
+
HETATM 106 C67 UNL 1 -10.221 0.758 -2.585 1.00 0.00 C
|
| 108 |
+
HETATM 107 O17 UNL 1 -10.545 0.242 -3.847 1.00 0.00 O
|
| 109 |
+
HETATM 108 O18 UNL 1 -11.068 0.747 -1.657 1.00 0.00 O
|
| 110 |
+
HETATM 109 O19 UNL 1 -5.588 1.763 0.641 1.00 0.00 O
|
| 111 |
+
HETATM 110 H1 UNL 1 -7.540 2.602 0.333 1.00 0.00 H
|
| 112 |
+
HETATM 111 H2 UNL 1 -4.309 4.443 -1.718 1.00 0.00 H
|
| 113 |
+
HETATM 112 H3 UNL 1 -5.024 6.282 0.072 1.00 0.00 H
|
| 114 |
+
HETATM 113 H4 UNL 1 -5.872 4.989 1.707 1.00 0.00 H
|
| 115 |
+
HETATM 114 H5 UNL 1 -4.537 3.864 1.860 1.00 0.00 H
|
| 116 |
+
HETATM 115 H6 UNL 1 -4.157 5.511 3.611 1.00 0.00 H
|
| 117 |
+
HETATM 116 H7 UNL 1 -3.093 6.000 2.293 1.00 0.00 H
|
| 118 |
+
HETATM 117 H8 UNL 1 -4.627 7.693 1.467 1.00 0.00 H
|
| 119 |
+
HETATM 118 H9 UNL 1 -4.271 7.965 3.196 1.00 0.00 H
|
| 120 |
+
HETATM 119 H10 UNL 1 -6.890 7.369 1.962 1.00 0.00 H
|
| 121 |
+
HETATM 120 H11 UNL 1 -8.668 7.078 4.752 1.00 0.00 H
|
| 122 |
+
HETATM 121 H12 UNL 1 -8.463 5.712 3.622 1.00 0.00 H
|
| 123 |
+
HETATM 122 H13 UNL 1 -6.312 6.573 5.957 1.00 0.00 H
|
| 124 |
+
HETATM 123 H14 UNL 1 -1.322 4.670 -0.908 1.00 0.00 H
|
| 125 |
+
HETATM 124 H15 UNL 1 -2.211 3.661 1.783 1.00 0.00 H
|
| 126 |
+
HETATM 125 H16 UNL 1 -0.060 2.241 0.969 1.00 0.00 H
|
| 127 |
+
HETATM 126 H17 UNL 1 -0.725 2.709 -0.603 1.00 0.00 H
|
| 128 |
+
HETATM 127 H18 UNL 1 1.758 4.368 2.085 1.00 0.00 H
|
| 129 |
+
HETATM 128 H19 UNL 1 1.356 4.741 -0.648 1.00 0.00 H
|
| 130 |
+
HETATM 129 H20 UNL 1 -0.022 6.689 -0.475 1.00 0.00 H
|
| 131 |
+
HETATM 130 H21 UNL 1 1.181 7.972 -1.606 1.00 0.00 H
|
| 132 |
+
HETATM 131 H22 UNL 1 0.428 7.567 1.757 1.00 0.00 H
|
| 133 |
+
HETATM 132 H23 UNL 1 2.161 8.015 1.240 1.00 0.00 H
|
| 134 |
+
HETATM 133 H24 UNL 1 0.738 8.746 0.484 1.00 0.00 H
|
| 135 |
+
HETATM 134 H25 UNL 1 5.007 5.429 -0.429 1.00 0.00 H
|
| 136 |
+
HETATM 135 H26 UNL 1 2.834 4.277 -1.967 1.00 0.00 H
|
| 137 |
+
HETATM 136 H27 UNL 1 5.861 3.867 -2.232 1.00 0.00 H
|
| 138 |
+
HETATM 137 H28 UNL 1 4.543 3.110 -3.265 1.00 0.00 H
|
| 139 |
+
HETATM 138 H29 UNL 1 5.644 5.090 -4.262 1.00 0.00 H
|
| 140 |
+
HETATM 139 H30 UNL 1 3.879 5.360 -4.037 1.00 0.00 H
|
| 141 |
+
HETATM 140 H31 UNL 1 4.295 6.797 -2.112 1.00 0.00 H
|
| 142 |
+
HETATM 141 H32 UNL 1 6.132 6.494 -2.247 1.00 0.00 H
|
| 143 |
+
HETATM 142 H33 UNL 1 6.069 7.535 -4.476 1.00 0.00 H
|
| 144 |
+
HETATM 143 H34 UNL 1 5.425 8.578 -3.201 1.00 0.00 H
|
| 145 |
+
HETATM 144 H35 UNL 1 3.747 8.848 -4.631 1.00 0.00 H
|
| 146 |
+
HETATM 145 H36 UNL 1 3.214 7.480 -3.779 1.00 0.00 H
|
| 147 |
+
HETATM 146 H37 UNL 1 3.975 7.357 -5.353 1.00 0.00 H
|
| 148 |
+
HETATM 147 H38 UNL 1 3.863 1.739 0.981 1.00 0.00 H
|
| 149 |
+
HETATM 148 H39 UNL 1 6.347 1.715 -0.764 1.00 0.00 H
|
| 150 |
+
HETATM 149 H40 UNL 1 6.594 3.836 0.241 1.00 0.00 H
|
| 151 |
+
HETATM 150 H41 UNL 1 7.643 2.601 0.934 1.00 0.00 H
|
| 152 |
+
HETATM 151 H42 UNL 1 6.671 3.774 2.672 1.00 0.00 H
|
| 153 |
+
HETATM 152 H43 UNL 1 7.121 -1.124 1.633 1.00 0.00 H
|
| 154 |
+
HETATM 153 H44 UNL 1 6.901 -0.313 -1.277 1.00 0.00 H
|
| 155 |
+
HETATM 154 H45 UNL 1 9.232 -0.425 -1.528 1.00 0.00 H
|
| 156 |
+
HETATM 155 H46 UNL 1 8.638 1.010 -0.711 1.00 0.00 H
|
| 157 |
+
HETATM 156 H47 UNL 1 10.695 0.359 0.293 1.00 0.00 H
|
| 158 |
+
HETATM 157 H48 UNL 1 9.387 -0.025 1.522 1.00 0.00 H
|
| 159 |
+
HETATM 158 H49 UNL 1 10.767 -2.085 -0.326 1.00 0.00 H
|
| 160 |
+
HETATM 159 H50 UNL 1 9.501 -2.423 0.889 1.00 0.00 H
|
| 161 |
+
HETATM 160 H51 UNL 1 11.511 -0.939 2.233 1.00 0.00 H
|
| 162 |
+
HETATM 161 H52 UNL 1 13.936 -2.554 2.533 1.00 0.00 H
|
| 163 |
+
HETATM 162 H53 UNL 1 12.916 -3.401 3.823 1.00 0.00 H
|
| 164 |
+
HETATM 163 H54 UNL 1 10.772 -4.147 0.825 1.00 0.00 H
|
| 165 |
+
HETATM 164 H55 UNL 1 5.634 -4.926 -0.255 1.00 0.00 H
|
| 166 |
+
HETATM 165 H56 UNL 1 4.386 -4.331 1.546 1.00 0.00 H
|
| 167 |
+
HETATM 166 H57 UNL 1 4.933 -2.589 1.573 1.00 0.00 H
|
| 168 |
+
HETATM 167 H58 UNL 1 6.890 -3.302 2.587 1.00 0.00 H
|
| 169 |
+
HETATM 168 H59 UNL 1 6.249 -5.017 2.587 1.00 0.00 H
|
| 170 |
+
HETATM 169 H60 UNL 1 8.428 -4.482 1.089 1.00 0.00 H
|
| 171 |
+
HETATM 170 H61 UNL 1 7.062 -5.412 0.450 1.00 0.00 H
|
| 172 |
+
HETATM 171 H62 UNL 1 1.389 -3.557 -1.728 1.00 0.00 H
|
| 173 |
+
HETATM 172 H63 UNL 1 1.319 -5.877 -1.050 1.00 0.00 H
|
| 174 |
+
HETATM 173 H64 UNL 1 3.076 -5.839 -0.543 1.00 0.00 H
|
| 175 |
+
HETATM 174 H65 UNL 1 3.508 -6.164 -2.732 1.00 0.00 H
|
| 176 |
+
HETATM 175 H66 UNL 1 1.767 -5.874 -3.255 1.00 0.00 H
|
| 177 |
+
HETATM 176 H67 UNL 1 3.794 -4.083 -3.861 1.00 0.00 H
|
| 178 |
+
HETATM 177 H68 UNL 1 2.151 -3.529 -3.308 1.00 0.00 H
|
| 179 |
+
HETATM 178 H69 UNL 1 1.921 -3.434 2.376 1.00 0.00 H
|
| 180 |
+
HETATM 179 H70 UNL 1 0.001 -4.736 0.548 1.00 0.00 H
|
| 181 |
+
HETATM 180 H71 UNL 1 1.777 -6.371 1.577 1.00 0.00 H
|
| 182 |
+
HETATM 181 H72 UNL 1 0.242 -7.985 2.567 1.00 0.00 H
|
| 183 |
+
HETATM 182 H73 UNL 1 -0.545 -7.237 1.174 1.00 0.00 H
|
| 184 |
+
HETATM 183 H74 UNL 1 1.991 -6.771 3.757 1.00 0.00 H
|
| 185 |
+
HETATM 184 H75 UNL 1 2.190 -5.026 3.613 1.00 0.00 H
|
| 186 |
+
HETATM 185 H76 UNL 1 0.642 -5.781 4.305 1.00 0.00 H
|
| 187 |
+
HETATM 186 H77 UNL 1 -1.326 -5.991 3.863 1.00 0.00 H
|
| 188 |
+
HETATM 187 H78 UNL 1 -1.732 -7.679 3.608 1.00 0.00 H
|
| 189 |
+
HETATM 188 H79 UNL 1 -2.255 -6.485 2.431 1.00 0.00 H
|
| 190 |
+
HETATM 189 H80 UNL 1 -2.584 -4.163 2.925 1.00 0.00 H
|
| 191 |
+
HETATM 190 H81 UNL 1 -3.317 -2.358 1.710 1.00 0.00 H
|
| 192 |
+
HETATM 191 H82 UNL 1 -0.560 -2.190 0.583 1.00 0.00 H
|
| 193 |
+
HETATM 192 H83 UNL 1 -1.877 -1.457 -0.341 1.00 0.00 H
|
| 194 |
+
HETATM 193 H84 UNL 1 -3.090 -3.554 -2.035 1.00 0.00 H
|
| 195 |
+
HETATM 194 H85 UNL 1 -4.771 -1.950 -1.988 1.00 0.00 H
|
| 196 |
+
HETATM 195 H86 UNL 1 -4.684 -3.552 -3.522 1.00 0.00 H
|
| 197 |
+
HETATM 196 H87 UNL 1 -6.390 -3.305 -3.203 1.00 0.00 H
|
| 198 |
+
HETATM 197 H88 UNL 1 -7.677 -5.199 -2.212 1.00 0.00 H
|
| 199 |
+
HETATM 198 H89 UNL 1 -3.475 -5.606 -3.081 1.00 0.00 H
|
| 200 |
+
HETATM 199 H90 UNL 1 -7.858 -7.615 -2.049 1.00 0.00 H
|
| 201 |
+
HETATM 200 H91 UNL 1 -3.733 -7.998 -2.912 1.00 0.00 H
|
| 202 |
+
HETATM 201 H92 UNL 1 -5.933 -9.071 -2.390 1.00 0.00 H
|
| 203 |
+
HETATM 202 H93 UNL 1 -8.303 -2.696 -1.948 1.00 0.00 H
|
| 204 |
+
HETATM 203 H94 UNL 1 -9.756 -4.450 -1.447 1.00 0.00 H
|
| 205 |
+
HETATM 204 H95 UNL 1 -10.427 -3.383 -0.142 1.00 0.00 H
|
| 206 |
+
HETATM 205 H96 UNL 1 -8.369 -5.577 0.043 1.00 0.00 H
|
| 207 |
+
HETATM 206 H97 UNL 1 -9.481 -5.022 1.320 1.00 0.00 H
|
| 208 |
+
HETATM 207 H98 UNL 1 -8.161 -3.052 1.815 1.00 0.00 H
|
| 209 |
+
HETATM 208 H99 UNL 1 -7.037 -4.393 1.598 1.00 0.00 H
|
| 210 |
+
HETATM 209 HA0 UNL 1 -8.432 0.445 0.223 1.00 0.00 H
|
| 211 |
+
HETATM 210 HA1 UNL 1 -8.033 -0.593 -2.613 1.00 0.00 H
|
| 212 |
+
HETATM 211 HA2 UNL 1 -8.448 1.820 -3.245 1.00 0.00 H
|
| 213 |
+
HETATM 212 HA3 UNL 1 -8.942 2.060 -1.519 1.00 0.00 H
|
| 214 |
+
HETATM 213 HA4 UNL 1 -11.531 0.104 -4.039 1.00 0.00 H
|
| 215 |
+
CONECT 1 2 103 109
|
| 216 |
+
CONECT 2 3 109 110
|
| 217 |
+
CONECT 3 4 4 5
|
| 218 |
+
CONECT 5 6 111
|
| 219 |
+
CONECT 6 7 9 112
|
| 220 |
+
CONECT 7 8 8 16
|
| 221 |
+
CONECT 9 10 113 114
|
| 222 |
+
CONECT 10 11 115 116
|
| 223 |
+
CONECT 11 12 117 118
|
| 224 |
+
CONECT 12 13 119
|
| 225 |
+
CONECT 13 14 15 15
|
| 226 |
+
CONECT 14 120 121
|
| 227 |
+
CONECT 15 122
|
| 228 |
+
CONECT 16 17 123
|
| 229 |
+
CONECT 17 18 20 124
|
| 230 |
+
CONECT 18 19 19 22
|
| 231 |
+
CONECT 20 21 125 126
|
| 232 |
+
CONECT 21 82
|
| 233 |
+
CONECT 22 23 127
|
| 234 |
+
CONECT 23 24 26 128
|
| 235 |
+
CONECT 24 25 25 29
|
| 236 |
+
CONECT 26 27 28 129
|
| 237 |
+
CONECT 27 130
|
| 238 |
+
CONECT 28 131 132 133
|
| 239 |
+
CONECT 29 30 134
|
| 240 |
+
CONECT 30 31 33 135
|
| 241 |
+
CONECT 31 32 32 38
|
| 242 |
+
CONECT 33 34 136 137
|
| 243 |
+
CONECT 34 35 138 139
|
| 244 |
+
CONECT 35 36 140 141
|
| 245 |
+
CONECT 36 37 142 143
|
| 246 |
+
CONECT 37 144 145 146
|
| 247 |
+
CONECT 38 39 147
|
| 248 |
+
CONECT 39 40 42 148
|
| 249 |
+
CONECT 40 41 41 44
|
| 250 |
+
CONECT 42 43 149 150
|
| 251 |
+
CONECT 43 151
|
| 252 |
+
CONECT 44 45 152
|
| 253 |
+
CONECT 45 46 48 153
|
| 254 |
+
CONECT 46 47 47 55
|
| 255 |
+
CONECT 48 49 154 155
|
| 256 |
+
CONECT 49 50 156 157
|
| 257 |
+
CONECT 50 51 158 159
|
| 258 |
+
CONECT 51 52 160
|
| 259 |
+
CONECT 52 53 54 54
|
| 260 |
+
CONECT 53 161 162
|
| 261 |
+
CONECT 54 163
|
| 262 |
+
CONECT 55 56 61
|
| 263 |
+
CONECT 56 57 59 164
|
| 264 |
+
CONECT 57 58 58 62
|
| 265 |
+
CONECT 59 60 165 166
|
| 266 |
+
CONECT 60 61 167 168
|
| 267 |
+
CONECT 61 169 170
|
| 268 |
+
CONECT 62 63 68
|
| 269 |
+
CONECT 63 64 66 171
|
| 270 |
+
CONECT 64 65 65 69
|
| 271 |
+
CONECT 66 67 172 173
|
| 272 |
+
CONECT 67 68 174 175
|
| 273 |
+
CONECT 68 176 177
|
| 274 |
+
CONECT 69 70 178
|
| 275 |
+
CONECT 70 71 73 179
|
| 276 |
+
CONECT 71 72 72 77
|
| 277 |
+
CONECT 73 74 75 180
|
| 278 |
+
CONECT 74 76 181 182
|
| 279 |
+
CONECT 75 183 184 185
|
| 280 |
+
CONECT 76 186 187 188
|
| 281 |
+
CONECT 77 78 189
|
| 282 |
+
CONECT 78 79 81 190
|
| 283 |
+
CONECT 79 80 80 83
|
| 284 |
+
CONECT 81 82 191 192
|
| 285 |
+
CONECT 83 84 193
|
| 286 |
+
CONECT 84 85 87 194
|
| 287 |
+
CONECT 85 86 86 94
|
| 288 |
+
CONECT 87 88 195 196
|
| 289 |
+
CONECT 88 89 89 90
|
| 290 |
+
CONECT 89 91 197
|
| 291 |
+
CONECT 90 92 92 198
|
| 292 |
+
CONECT 91 93 93 199
|
| 293 |
+
CONECT 92 93 200
|
| 294 |
+
CONECT 93 201
|
| 295 |
+
CONECT 94 95 100
|
| 296 |
+
CONECT 95 96 98 202
|
| 297 |
+
CONECT 96 97 97 101
|
| 298 |
+
CONECT 98 99 203 204
|
| 299 |
+
CONECT 99 100 205 206
|
| 300 |
+
CONECT 100 207 208
|
| 301 |
+
CONECT 101 102 209
|
| 302 |
+
CONECT 102 103 105 210
|
| 303 |
+
CONECT 103 104 104
|
| 304 |
+
CONECT 105 106 211 212
|
| 305 |
+
CONECT 106 107 108 108
|
| 306 |
+
CONECT 107 213
|
| 307 |
+
END
|
6d3z/6d3z_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:54 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6d3z_ligand
|
| 7 |
+
223 230 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -13.3460 93.6820 4.8830 N.am 1 GLY -0.0890
|
| 14 |
+
2 CA -12.8960 92.9700 6.0660 C.3 1 GLY 0.2896
|
| 15 |
+
3 C -11.4070 93.0990 6.3610 C.2 1 GLY 0.2370
|
| 16 |
+
4 O -10.9300 92.6340 7.4130 O.2 1 GLY -0.3915
|
| 17 |
+
5 N -10.6770 93.7200 5.4310 N.am 1 GLY -0.2615
|
| 18 |
+
6 CA -9.2490 93.9670 5.6160 C.3 1 GLY 0.1312
|
| 19 |
+
7 C -9.0010 94.8020 6.8610 C.2 1 GLY 0.2039
|
| 20 |
+
8 O -9.6100 95.8590 7.0400 O.2 1 GLY -0.3944
|
| 21 |
+
9 CB -8.6730 94.7140 4.4140 C.3 1 GLY -0.0092
|
| 22 |
+
10 CG -8.5520 93.9270 3.1490 C.3 1 GLY -0.0156
|
| 23 |
+
11 CD -7.6620 94.6720 2.1610 C.3 1 GLY 0.0627
|
| 24 |
+
12 NE -7.9770 94.2380 0.8130 N.pl3 1 GLY -0.2723
|
| 25 |
+
13 CZ -7.0740 94.0030 -0.1220 C.cat 1 GLY 0.2882
|
| 26 |
+
14 NH1 -5.7890 94.1800 0.1590 N.pl3 1 GLY -0.2849
|
| 27 |
+
15 NH2 -7.4590 93.5920 -1.3320 N.pl3 1 GLY -0.2849
|
| 28 |
+
16 N -8.0890 94.3470 7.7100 N.am 1 GLY -0.2629
|
| 29 |
+
17 CA -7.5250 95.1960 8.7510 C.3 1 GLY 0.1406
|
| 30 |
+
18 C -6.0240 95.2340 8.5420 C.2 1 GLY 0.2048
|
| 31 |
+
19 O -5.3550 94.1980 8.6280 O.2 1 GLY -0.3943
|
| 32 |
+
20 CB -7.8540 94.6980 10.1620 C.3 1 GLY 0.0443
|
| 33 |
+
21 SG -9.5340 95.0460 10.7460 S.3 1 GLY -0.0882
|
| 34 |
+
22 N -5.5040 96.4160 8.2510 N.am 1 GLY -0.2621
|
| 35 |
+
23 CA -4.0670 96.6160 8.1930 C.3 1 GLY 0.1390
|
| 36 |
+
24 C -3.5330 96.6800 9.6160 C.2 1 GLY 0.2057
|
| 37 |
+
25 O -4.1820 97.2380 10.5050 O.2 1 GLY -0.3942
|
| 38 |
+
26 CB -3.7510 97.8800 7.4020 C.3 1 GLY 0.0163
|
| 39 |
+
27 CG -3.9590 97.6230 5.9220 C.ar 1 GLY -0.0493
|
| 40 |
+
28 CD1 -5.2340 97.6860 5.3570 C.ar 1 GLY -0.0685
|
| 41 |
+
29 CD2 -2.8910 97.2490 5.1060 C.ar 1 GLY -0.0685
|
| 42 |
+
30 CE1 -5.4370 97.4130 4.0220 C.ar 1 GLY -0.0398
|
| 43 |
+
31 CE2 -3.0840 96.9690 3.7530 C.ar 1 GLY -0.0398
|
| 44 |
+
32 CZ -4.3580 97.0550 3.2190 C.ar 1 GLY 0.0805
|
| 45 |
+
33 OH -4.5560 96.7820 1.8830 O.3 1 GLY -0.3376
|
| 46 |
+
34 N -2.3540 96.0880 9.8390 N.am 1 GLY -0.2636
|
| 47 |
+
35 CA -1.9850 95.6370 11.1770 C.3 1 GLY 0.1310
|
| 48 |
+
36 C -1.1790 96.6600 11.9890 C.2 1 GLY 0.2040
|
| 49 |
+
37 O -0.3890 96.2600 12.8620 O.2 1 GLY -0.3944
|
| 50 |
+
38 CB -1.2460 94.3020 11.0740 C.3 1 GLY -0.0122
|
| 51 |
+
39 CG -2.2220 93.1280 10.9720 C.3 1 GLY -0.0440
|
| 52 |
+
40 CD -1.5380 91.8140 10.6120 C.3 1 GLY -0.0124
|
| 53 |
+
41 CE -2.5810 90.7430 10.2530 C.3 1 GLY -0.0354
|
| 54 |
+
42 NZ -1.9640 89.3980 10.1560 N.4 1 GLY 0.2185
|
| 55 |
+
43 N -1.3640 97.9600 11.7570 N.am 1 GLY -0.2616
|
| 56 |
+
44 CA -0.8100 98.9600 12.6760 C.3 1 GLY 0.1539
|
| 57 |
+
45 C -1.5530 98.9280 14.0190 C.2 1 GLY 0.2062
|
| 58 |
+
46 O -2.5290 98.1900 14.2060 O.2 1 GLY -0.3943
|
| 59 |
+
47 CB -0.8850 100.3630 12.0660 C.3 1 GLY 0.0843
|
| 60 |
+
48 OG -2.2150 100.7260 11.7040 O.3 1 GLY -0.3903
|
| 61 |
+
49 N -1.1020 99.7520 14.9620 N.am 1 GLY -0.2637
|
| 62 |
+
50 CA -1.8140 99.9620 16.2280 C.3 1 GLY 0.1313
|
| 63 |
+
51 C -2.1090 101.4470 16.4200 C.2 1 GLY 0.2064
|
| 64 |
+
52 O -1.1660 102.2470 16.5710 O.2 1 GLY -0.3942
|
| 65 |
+
53 CB -1.0220 99.4330 17.4260 C.3 1 GLY -0.0092
|
| 66 |
+
54 CG -1.7690 99.6020 18.7680 C.3 1 GLY -0.0156
|
| 67 |
+
55 CD -0.8810 100.1190 19.8860 C.3 1 GLY 0.0627
|
| 68 |
+
56 NE -1.5290 100.0110 21.1960 N.pl3 1 GLY -0.2723
|
| 69 |
+
57 CZ -0.9280 100.2520 22.3620 C.cat 1 GLY 0.2882
|
| 70 |
+
58 NH1 -1.6010 100.1250 23.4980 N.pl3 1 GLY -0.2849
|
| 71 |
+
59 NH2 0.3480 100.6200 22.3950 N.pl3 1 GLY -0.2849
|
| 72 |
+
60 N -3.3800 101.8780 16.4230 N.am 1 GLY -0.2498
|
| 73 |
+
61 CA -4.5680 101.0610 16.1230 C.3 1 GLY 0.1340
|
| 74 |
+
62 C -4.5960 100.5840 14.6530 C.2 1 GLY 0.2066
|
| 75 |
+
63 O -3.9060 101.1760 13.8210 O.2 1 GLY -0.3942
|
| 76 |
+
64 CB -5.7420 102.0110 16.4310 C.3 1 GLY -0.0104
|
| 77 |
+
65 CG -5.1530 103.3890 16.4760 C.3 1 GLY -0.0281
|
| 78 |
+
66 CD -3.7220 103.2430 16.8710 C.3 1 GLY 0.0369
|
| 79 |
+
67 N -5.3490 99.5260 14.3510 N.am 1 GLY -0.2498
|
| 80 |
+
68 CA -5.3940 99.0160 12.9710 C.3 1 GLY 0.1338
|
| 81 |
+
69 C -6.2560 99.8810 12.0600 C.2 1 GLY 0.2041
|
| 82 |
+
70 O -7.1390 100.6140 12.5060 O.2 1 GLY -0.3944
|
| 83 |
+
71 CB -6.0030 97.6140 13.1260 C.3 1 GLY -0.0104
|
| 84 |
+
72 CG -6.8110 97.6800 14.3970 C.3 1 GLY -0.0281
|
| 85 |
+
73 CD -6.1080 98.6790 15.2960 C.3 1 GLY 0.0369
|
| 86 |
+
74 N -5.9870 99.7740 10.7570 N.am 1 GLY -0.2635
|
| 87 |
+
75 CA -6.7930 100.4190 9.7200 C.3 1 GLY 0.1335
|
| 88 |
+
76 C -7.6990 99.3540 9.1070 C.2 1 GLY 0.2042
|
| 89 |
+
77 O -7.2340 98.4930 8.3470 O.2 1 GLY -0.3944
|
| 90 |
+
78 CB -5.9220 101.0890 8.6460 C.3 1 GLY -0.0037
|
| 91 |
+
79 CG1 -4.7740 101.8730 9.2820 C.3 1 GLY -0.0491
|
| 92 |
+
80 CG2 -6.7690 101.9950 7.7500 C.3 1 GLY -0.0582
|
| 93 |
+
81 CD1 -3.9290 102.6100 8.2670 C.3 1 GLY -0.0648
|
| 94 |
+
82 N -8.9980 99.4220 9.4210 N.am 1 GLY -0.2629
|
| 95 |
+
83 CA -9.9690 98.4010 9.0420 C.3 1 GLY 0.1406
|
| 96 |
+
84 C -11.0020 98.9660 8.0760 C.2 1 GLY 0.2049
|
| 97 |
+
85 O -11.2840 100.1700 8.0680 O.2 1 GLY -0.3943
|
| 98 |
+
86 CB -10.6740 97.8290 10.2720 C.3 1 GLY 0.0443
|
| 99 |
+
87 SG -9.5370 96.9870 11.3940 S.3 1 GLY -0.0882
|
| 100 |
+
88 N -11.5720 98.0790 7.2710 N.am 1 GLY -0.2619
|
| 101 |
+
89 CA -12.4910 98.4450 6.2050 C.3 1 GLY 0.1406
|
| 102 |
+
90 C -13.6600 97.4740 6.1960 C.2 1 GLY 0.2085
|
| 103 |
+
91 O -13.5800 96.3900 6.7890 O.2 1 GLY -0.3940
|
| 104 |
+
92 CB -11.7750 98.4470 4.8470 C.3 1 GLY 0.0214
|
| 105 |
+
93 CG -10.6650 99.4570 4.7580 C.ar 1 GLY -0.0386
|
| 106 |
+
94 CD1 -9.3790 99.1320 5.1650 C.ar 1 GLY -0.0601
|
| 107 |
+
95 CD2 -10.9120 100.7390 4.2870 C.ar 1 GLY -0.0601
|
| 108 |
+
96 CE1 -8.3550 100.0660 5.0960 C.ar 1 GLY -0.0686
|
| 109 |
+
97 CE2 -9.8920 101.6780 4.2170 C.ar 1 GLY -0.0686
|
| 110 |
+
98 CZ -8.6130 101.3400 4.6230 C.ar 1 GLY -0.0687
|
| 111 |
+
99 N -14.7770 97.8450 5.5530 N.am 1 GLY -0.2497
|
| 112 |
+
100 CA -15.8970 96.8960 5.4410 C.3 1 GLY 0.1338
|
| 113 |
+
101 C -15.5810 95.6820 4.5770 C.2 1 GLY 0.2042
|
| 114 |
+
102 O -16.1520 94.6110 4.8170 O.2 1 GLY -0.3944
|
| 115 |
+
103 CB -17.0240 97.7470 4.8310 C.3 1 GLY -0.0104
|
| 116 |
+
104 CG -16.6340 99.1670 5.0970 C.3 1 GLY -0.0281
|
| 117 |
+
105 CD -15.1370 99.1780 5.0350 C.3 1 GLY 0.0369
|
| 118 |
+
106 N -14.6820 95.8060 3.5970 N.am 1 GLY -0.2616
|
| 119 |
+
107 CA -14.3070 94.6770 2.7370 C.3 1 GLY 0.1496
|
| 120 |
+
108 C -13.6540 93.5370 3.5300 C.2 1 GLY 0.2349
|
| 121 |
+
109 O -13.1110 92.5950 2.9440 O.2 1 GLY -0.3937
|
| 122 |
+
110 CB -13.3690 95.1370 1.5990 C.3 1 GLY 0.0773
|
| 123 |
+
111 CG -12.0420 95.7320 2.1030 C.2 1 GLY 0.1780
|
| 124 |
+
112 OD1 -11.5480 95.3880 3.1780 O.2 1 GLY -0.3970
|
| 125 |
+
113 ND2 -11.4610 96.6250 1.3060 N.am 1 GLY -0.3007
|
| 126 |
+
114 OXT -13.6630 93.5460 4.7650 O.3 1 GLY -0.1970
|
| 127 |
+
115 H1 -13.4428 92.6169 6.9528 H 1 GLY 0.1177
|
| 128 |
+
116 H2 -11.1189 94.0235 4.5868 H 1 GLY 0.1884
|
| 129 |
+
117 H3 -8.7347 93.0004 5.7216 H 1 GLY 0.0800
|
| 130 |
+
118 H4 -7.6679 95.0675 4.6877 H 1 GLY 0.0313
|
| 131 |
+
119 H5 -9.3231 95.5780 4.2117 H 1 GLY 0.0313
|
| 132 |
+
120 H6 -9.5503 93.7880 2.7084 H 1 GLY 0.0301
|
| 133 |
+
121 H7 -8.1091 92.9449 3.3708 H 1 GLY 0.0301
|
| 134 |
+
122 H8 -6.6063 94.4541 2.3802 H 1 GLY 0.0689
|
| 135 |
+
123 H9 -7.8392 95.7540 2.2498 H 1 GLY 0.0689
|
| 136 |
+
124 H10 -8.9688 94.1045 0.5693 H 1 GLY 0.2642
|
| 137 |
+
125 H11 -5.0748 94.0003 -0.5611 H 1 GLY 0.2615
|
| 138 |
+
126 H12 -5.5059 94.4971 1.0972 H 1 GLY 0.2615
|
| 139 |
+
127 H13 -8.4597 93.4588 -1.5364 H 1 GLY 0.2615
|
| 140 |
+
128 H14 -6.7554 93.4081 -2.0614 H 1 GLY 0.2615
|
| 141 |
+
129 H15 -7.7812 93.3986 7.6337 H 1 GLY 0.1884
|
| 142 |
+
130 H16 -7.9331 96.2115 8.6404 H 1 GLY 0.0808
|
| 143 |
+
131 H17 -7.1485 95.1714 10.8606 H 1 GLY 0.0432
|
| 144 |
+
132 H18 -7.7098 93.6076 10.1778 H 1 GLY 0.0432
|
| 145 |
+
133 H19 -6.1135 97.1872 8.0673 H 1 GLY 0.1885
|
| 146 |
+
134 H20 -3.6035 95.7602 7.6803 H 1 GLY 0.0821
|
| 147 |
+
135 H21 -2.7048 98.1701 7.5791 H 1 GLY 0.0453
|
| 148 |
+
136 H22 -4.4171 98.6920 7.7291 H 1 GLY 0.0453
|
| 149 |
+
137 H23 -6.0795 97.9546 5.9799 H 1 GLY 0.0530
|
| 150 |
+
138 H24 -1.8960 97.1748 5.5297 H 1 GLY 0.0530
|
| 151 |
+
139 H25 -6.4329 97.4767 3.5987 H 1 GLY 0.0525
|
| 152 |
+
140 H26 -2.2453 96.6871 3.1267 H 1 GLY 0.0525
|
| 153 |
+
141 H27 -4.0416 97.3841 1.3583 H 1 GLY 0.2458
|
| 154 |
+
142 H28 -1.7178 95.9529 9.0794 H 1 GLY 0.1883
|
| 155 |
+
143 H29 -2.9201 95.4605 11.7288 H 1 GLY 0.0800
|
| 156 |
+
144 H30 -0.6200 94.1698 11.9688 H 1 GLY 0.0312
|
| 157 |
+
145 H31 -0.6075 94.3149 10.1784 H 1 GLY 0.0312
|
| 158 |
+
146 H32 -2.9679 93.3586 10.1971 H 1 GLY 0.0269
|
| 159 |
+
147 H33 -2.7264 93.0063 11.9419 H 1 GLY 0.0269
|
| 160 |
+
148 H34 -0.9449 91.4676 11.4712 H 1 GLY 0.0317
|
| 161 |
+
149 H35 -0.8744 91.9760 9.7498 H 1 GLY 0.0317
|
| 162 |
+
150 H36 -3.0373 90.9980 9.2852 H 1 GLY 0.0813
|
| 163 |
+
151 H37 -3.3580 90.7250 11.0314 H 1 GLY 0.0813
|
| 164 |
+
152 H38 -2.6716 88.7200 9.9200 H 1 GLY 0.1994
|
| 165 |
+
153 H39 -1.5475 89.1548 11.0411 H 1 GLY 0.1994
|
| 166 |
+
154 H40 -1.2536 89.4050 9.4409 H 1 GLY 0.1994
|
| 167 |
+
155 H41 -1.8821 98.2541 10.9539 H 1 GLY 0.1884
|
| 168 |
+
156 H42 0.2472 98.7157 12.8565 H 1 GLY 0.0823
|
| 169 |
+
157 H43 -0.2534 100.3914 11.1659 H 1 GLY 0.0606
|
| 170 |
+
158 H44 -0.5082 101.0890 12.8015 H 1 GLY 0.0606
|
| 171 |
+
159 H45 -2.7676 100.7109 12.4766 H 1 GLY 0.2097
|
| 172 |
+
160 H46 -0.2472 100.2458 14.8021 H 1 GLY 0.1883
|
| 173 |
+
161 H47 -2.7686 99.4176 16.1793 H 1 GLY 0.0800
|
| 174 |
+
162 H48 -0.0690 99.9792 17.4845 H 1 GLY 0.0313
|
| 175 |
+
163 H49 -0.8223 98.3628 17.2688 H 1 GLY 0.0313
|
| 176 |
+
164 H50 -2.1749 98.6246 19.0677 H 1 GLY 0.0301
|
| 177 |
+
165 H51 -2.5955 100.3128 18.6210 H 1 GLY 0.0301
|
| 178 |
+
166 H52 -0.6453 101.1759 19.6925 H 1 GLY 0.0689
|
| 179 |
+
167 H53 0.0495 99.5325 19.9006 H 1 GLY 0.0689
|
| 180 |
+
168 H54 -2.5194 99.7288 21.2178 H 1 GLY 0.2642
|
| 181 |
+
169 H55 -1.1341 100.3118 24.3969 H 1 GLY 0.2615
|
| 182 |
+
170 H56 -2.5905 99.8396 23.4812 H 1 GLY 0.2615
|
| 183 |
+
171 H57 0.8777 100.7209 21.5175 H 1 GLY 0.2615
|
| 184 |
+
172 H58 0.8076 100.8044 23.2981 H 1 GLY 0.2615
|
| 185 |
+
173 H59 -4.6023 100.1803 16.7812 H 1 GLY 0.0802
|
| 186 |
+
174 H60 -6.1960 101.7569 17.4002 H 1 GLY 0.0313
|
| 187 |
+
175 H61 -6.5044 101.9462 15.6407 H 1 GLY 0.0313
|
| 188 |
+
176 H62 -5.6874 104.0036 17.2154 H 1 GLY 0.0287
|
| 189 |
+
177 H63 -5.2244 103.8622 15.4855 H 1 GLY 0.0287
|
| 190 |
+
178 H64 -3.0956 103.9919 16.3643 H 1 GLY 0.0524
|
| 191 |
+
179 H65 -3.6025 103.3412 17.9601 H 1 GLY 0.0524
|
| 192 |
+
180 H66 -4.3790 98.9555 12.5514 H 1 GLY 0.0802
|
| 193 |
+
181 H67 -5.2111 96.8552 13.2100 H 1 GLY 0.0313
|
| 194 |
+
182 H68 -6.6495 97.3760 12.2685 H 1 GLY 0.0313
|
| 195 |
+
183 H69 -6.8447 96.6917 14.8788 H 1 GLY 0.0287
|
| 196 |
+
184 H70 -7.8353 98.0174 14.1803 H 1 GLY 0.0287
|
| 197 |
+
185 H71 -6.8365 99.2781 15.8619 H 1 GLY 0.0524
|
| 198 |
+
186 H72 -5.4307 98.1681 15.9961 H 1 GLY 0.0524
|
| 199 |
+
187 H73 -5.1979 99.2276 10.4764 H 1 GLY 0.1883
|
| 200 |
+
188 H74 -7.4175 101.1946 10.1873 H 1 GLY 0.0803
|
| 201 |
+
189 H75 -5.4869 100.2979 8.0177 H 1 GLY 0.0345
|
| 202 |
+
190 H76 -4.1299 101.1694 9.8297 H 1 GLY 0.0267
|
| 203 |
+
191 H77 -5.1969 102.6061 9.9846 H 1 GLY 0.0267
|
| 204 |
+
192 H78 -7.5868 101.4093 7.3048 H 1 GLY 0.0235
|
| 205 |
+
193 H79 -6.1393 102.4122 6.9504 H 1 GLY 0.0235
|
| 206 |
+
194 H80 -7.1900 102.8148 8.3506 H 1 GLY 0.0235
|
| 207 |
+
195 H81 -3.1239 103.1521 8.7846 H 1 GLY 0.0230
|
| 208 |
+
196 H82 -4.5577 103.3253 7.7166 H 1 GLY 0.0230
|
| 209 |
+
197 H83 -3.4907 101.8886 7.5617 H 1 GLY 0.0230
|
| 210 |
+
198 H84 -9.3196 100.2127 9.9419 H 1 GLY 0.1884
|
| 211 |
+
199 H85 -9.4305 97.5846 8.5385 H 1 GLY 0.0808
|
| 212 |
+
200 H86 -11.4369 97.1102 9.9385 H 1 GLY 0.0432
|
| 213 |
+
201 H87 -11.1593 98.6532 10.8152 H 1 GLY 0.0432
|
| 214 |
+
202 H88 -11.3593 97.1109 7.4037 H 1 GLY 0.1885
|
| 215 |
+
203 H89 -12.8734 99.4579 6.3991 H 1 GLY 0.0823
|
| 216 |
+
204 H90 -12.5139 98.6714 4.0637 H 1 GLY 0.0474
|
| 217 |
+
205 H91 -11.3507 97.4468 4.6752 H 1 GLY 0.0474
|
| 218 |
+
206 H92 -9.1717 98.1368 5.5413 H 1 GLY 0.0557
|
| 219 |
+
207 H93 -11.9126 101.0101 3.9703 H 1 GLY 0.0557
|
| 220 |
+
208 H94 -7.3536 99.7974 5.4125 H 1 GLY 0.0599
|
| 221 |
+
209 H95 -10.0972 102.6751 3.8446 H 1 GLY 0.0599
|
| 222 |
+
210 H96 -7.8151 102.0719 4.5705 H 1 GLY 0.0559
|
| 223 |
+
211 H97 -16.1869 96.5409 6.4409 H 1 GLY 0.0802
|
| 224 |
+
212 H98 -17.9856 97.5149 5.3120 H 1 GLY 0.0313
|
| 225 |
+
213 H99 -17.1018 97.5650 3.7490 H 1 GLY 0.0313
|
| 226 |
+
214 H100 -16.9817 99.4833 6.0915 H 1 GLY 0.0287
|
| 227 |
+
215 H101 -17.0572 99.8338 4.3313 H 1 GLY 0.0287
|
| 228 |
+
216 H102 -14.7846 99.3095 4.0013 H 1 GLY 0.0524
|
| 229 |
+
217 H103 -14.7204 99.9748 5.6687 H 1 GLY 0.0524
|
| 230 |
+
218 H104 -14.2511 96.6954 3.4444 H 1 GLY 0.1885
|
| 231 |
+
219 H105 -15.2283 94.2849 2.2814 H 1 GLY 0.0825
|
| 232 |
+
220 H106 -13.8906 95.9019 1.0050 H 1 GLY 0.0551
|
| 233 |
+
221 H107 -13.1423 94.2694 0.9619 H 1 GLY 0.0551
|
| 234 |
+
222 H108 -10.5965 97.0487 1.5763 H 1 GLY 0.1814
|
| 235 |
+
223 H109 -11.8888 96.8725 0.4367 H 1 GLY 0.1814
|
| 236 |
+
@<TRIPOS>BOND
|
| 237 |
+
1 1 2 1
|
| 238 |
+
2 1 108 am
|
| 239 |
+
3 1 114 1
|
| 240 |
+
4 2 3 1
|
| 241 |
+
5 2 114 1
|
| 242 |
+
6 3 4 2
|
| 243 |
+
7 3 5 am
|
| 244 |
+
8 5 6 1
|
| 245 |
+
9 6 7 1
|
| 246 |
+
10 6 9 1
|
| 247 |
+
11 7 8 2
|
| 248 |
+
12 7 16 am
|
| 249 |
+
13 9 10 1
|
| 250 |
+
14 10 11 1
|
| 251 |
+
15 11 12 1
|
| 252 |
+
16 12 13 ar
|
| 253 |
+
17 13 14 ar
|
| 254 |
+
18 13 15 ar
|
| 255 |
+
19 16 17 1
|
| 256 |
+
20 17 18 1
|
| 257 |
+
21 17 20 1
|
| 258 |
+
22 18 19 2
|
| 259 |
+
23 18 22 am
|
| 260 |
+
24 20 21 1
|
| 261 |
+
25 21 87 1
|
| 262 |
+
26 22 23 1
|
| 263 |
+
27 23 24 1
|
| 264 |
+
28 23 26 1
|
| 265 |
+
29 24 25 2
|
| 266 |
+
30 24 34 am
|
| 267 |
+
31 26 27 1
|
| 268 |
+
32 27 28 ar
|
| 269 |
+
33 27 29 ar
|
| 270 |
+
34 28 30 ar
|
| 271 |
+
35 29 31 ar
|
| 272 |
+
36 30 32 ar
|
| 273 |
+
37 31 32 ar
|
| 274 |
+
38 32 33 1
|
| 275 |
+
39 34 35 1
|
| 276 |
+
40 35 36 1
|
| 277 |
+
41 35 38 1
|
| 278 |
+
42 36 37 2
|
| 279 |
+
43 36 43 am
|
| 280 |
+
44 38 39 1
|
| 281 |
+
45 39 40 1
|
| 282 |
+
46 40 41 1
|
| 283 |
+
47 41 42 1
|
| 284 |
+
48 43 44 1
|
| 285 |
+
49 44 45 1
|
| 286 |
+
50 44 47 1
|
| 287 |
+
51 45 46 2
|
| 288 |
+
52 45 49 am
|
| 289 |
+
53 47 48 1
|
| 290 |
+
54 49 50 1
|
| 291 |
+
55 50 51 1
|
| 292 |
+
56 50 53 1
|
| 293 |
+
57 51 52 2
|
| 294 |
+
58 51 60 am
|
| 295 |
+
59 53 54 1
|
| 296 |
+
60 54 55 1
|
| 297 |
+
61 55 56 1
|
| 298 |
+
62 56 57 ar
|
| 299 |
+
63 57 58 ar
|
| 300 |
+
64 57 59 ar
|
| 301 |
+
65 60 61 1
|
| 302 |
+
66 60 66 1
|
| 303 |
+
67 61 62 1
|
| 304 |
+
68 61 64 1
|
| 305 |
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69 62 63 2
|
| 306 |
+
70 62 67 am
|
| 307 |
+
71 64 65 1
|
| 308 |
+
72 65 66 1
|
| 309 |
+
73 67 68 1
|
| 310 |
+
74 67 73 1
|
| 311 |
+
75 68 69 1
|
| 312 |
+
76 68 71 1
|
| 313 |
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77 69 70 2
|
| 314 |
+
78 69 74 am
|
| 315 |
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79 71 72 1
|
| 316 |
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80 72 73 1
|
| 317 |
+
81 74 75 1
|
| 318 |
+
82 75 76 1
|
| 319 |
+
83 75 78 1
|
| 320 |
+
84 76 77 2
|
| 321 |
+
85 76 82 am
|
| 322 |
+
86 78 79 1
|
| 323 |
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87 78 80 1
|
| 324 |
+
88 79 81 1
|
| 325 |
+
89 82 83 1
|
| 326 |
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90 83 84 1
|
| 327 |
+
91 83 86 1
|
| 328 |
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92 84 85 2
|
| 329 |
+
93 84 88 am
|
| 330 |
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94 86 87 1
|
| 331 |
+
95 88 89 1
|
| 332 |
+
96 89 90 1
|
| 333 |
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97 89 92 1
|
| 334 |
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98 90 91 2
|
| 335 |
+
99 90 99 am
|
| 336 |
+
100 92 93 1
|
| 337 |
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101 93 94 ar
|
| 338 |
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102 93 95 ar
|
| 339 |
+
103 94 96 ar
|
| 340 |
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104 95 97 ar
|
| 341 |
+
105 96 98 ar
|
| 342 |
+
106 97 98 ar
|
| 343 |
+
107 99 100 1
|
| 344 |
+
108 99 105 1
|
| 345 |
+
109 100 101 1
|
| 346 |
+
110 100 103 1
|
| 347 |
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111 101 102 2
|
| 348 |
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112 101 106 am
|
| 349 |
+
113 103 104 1
|
| 350 |
+
114 104 105 1
|
| 351 |
+
115 106 107 1
|
| 352 |
+
116 107 108 1
|
| 353 |
+
117 107 110 1
|
| 354 |
+
118 108 109 2
|
| 355 |
+
119 110 111 1
|
| 356 |
+
120 111 112 2
|
| 357 |
+
121 111 113 am
|
| 358 |
+
122 2 115 1
|
| 359 |
+
123 5 116 1
|
| 360 |
+
124 6 117 1
|
| 361 |
+
125 9 118 1
|
| 362 |
+
126 9 119 1
|
| 363 |
+
127 10 120 1
|
| 364 |
+
128 10 121 1
|
| 365 |
+
129 11 122 1
|
| 366 |
+
130 11 123 1
|
| 367 |
+
131 12 124 1
|
| 368 |
+
132 14 125 1
|
| 369 |
+
133 14 126 1
|
| 370 |
+
134 15 127 1
|
| 371 |
+
135 15 128 1
|
| 372 |
+
136 16 129 1
|
| 373 |
+
137 17 130 1
|
| 374 |
+
138 20 131 1
|
| 375 |
+
139 20 132 1
|
| 376 |
+
140 22 133 1
|
| 377 |
+
141 23 134 1
|
| 378 |
+
142 26 135 1
|
| 379 |
+
143 26 136 1
|
| 380 |
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144 28 137 1
|
| 381 |
+
145 29 138 1
|
| 382 |
+
146 30 139 1
|
| 383 |
+
147 31 140 1
|
| 384 |
+
148 33 141 1
|
| 385 |
+
149 34 142 1
|
| 386 |
+
150 35 143 1
|
| 387 |
+
151 38 144 1
|
| 388 |
+
152 38 145 1
|
| 389 |
+
153 39 146 1
|
| 390 |
+
154 39 147 1
|
| 391 |
+
155 40 148 1
|
| 392 |
+
156 40 149 1
|
| 393 |
+
157 41 150 1
|
| 394 |
+
158 41 151 1
|
| 395 |
+
159 42 152 1
|
| 396 |
+
160 42 153 1
|
| 397 |
+
161 42 154 1
|
| 398 |
+
162 43 155 1
|
| 399 |
+
163 44 156 1
|
| 400 |
+
164 47 157 1
|
| 401 |
+
165 47 158 1
|
| 402 |
+
166 48 159 1
|
| 403 |
+
167 49 160 1
|
| 404 |
+
168 50 161 1
|
| 405 |
+
169 53 162 1
|
| 406 |
+
170 53 163 1
|
| 407 |
+
171 54 164 1
|
| 408 |
+
172 54 165 1
|
| 409 |
+
173 55 166 1
|
| 410 |
+
174 55 167 1
|
| 411 |
+
175 56 168 1
|
| 412 |
+
176 58 169 1
|
| 413 |
+
177 58 170 1
|
| 414 |
+
178 59 171 1
|
| 415 |
+
179 59 172 1
|
| 416 |
+
180 61 173 1
|
| 417 |
+
181 64 174 1
|
| 418 |
+
182 64 175 1
|
| 419 |
+
183 65 176 1
|
| 420 |
+
184 65 177 1
|
| 421 |
+
185 66 178 1
|
| 422 |
+
186 66 179 1
|
| 423 |
+
187 68 180 1
|
| 424 |
+
188 71 181 1
|
| 425 |
+
189 71 182 1
|
| 426 |
+
190 72 183 1
|
| 427 |
+
191 72 184 1
|
| 428 |
+
192 73 185 1
|
| 429 |
+
193 73 186 1
|
| 430 |
+
194 74 187 1
|
| 431 |
+
195 75 188 1
|
| 432 |
+
196 78 189 1
|
| 433 |
+
197 79 190 1
|
| 434 |
+
198 79 191 1
|
| 435 |
+
199 80 192 1
|
| 436 |
+
200 80 193 1
|
| 437 |
+
201 80 194 1
|
| 438 |
+
202 81 195 1
|
| 439 |
+
203 81 196 1
|
| 440 |
+
204 81 197 1
|
| 441 |
+
205 82 198 1
|
| 442 |
+
206 83 199 1
|
| 443 |
+
207 86 200 1
|
| 444 |
+
208 86 201 1
|
| 445 |
+
209 88 202 1
|
| 446 |
+
210 89 203 1
|
| 447 |
+
211 92 204 1
|
| 448 |
+
212 92 205 1
|
| 449 |
+
213 94 206 1
|
| 450 |
+
214 95 207 1
|
| 451 |
+
215 96 208 1
|
| 452 |
+
216 97 209 1
|
| 453 |
+
217 98 210 1
|
| 454 |
+
218 100 211 1
|
| 455 |
+
219 103 212 1
|
| 456 |
+
220 103 213 1
|
| 457 |
+
221 104 214 1
|
| 458 |
+
222 104 215 1
|
| 459 |
+
223 105 216 1
|
| 460 |
+
224 105 217 1
|
| 461 |
+
225 106 218 1
|
| 462 |
+
226 107 219 1
|
| 463 |
+
227 110 220 1
|
| 464 |
+
228 110 221 1
|
| 465 |
+
229 113 222 1
|
| 466 |
+
230 113 223 1
|
| 467 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 468 |
+
1 GLY 1
|
| 469 |
+
|
6d3z/6d3z_ligand.sdf
ADDED
|
@@ -0,0 +1,455 @@
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| 1 |
+
6d3z_ligand
|
| 2 |
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-I-interpret-
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| 3 |
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| 4 |
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| 189 |
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| 191 |
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| 192 |
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| 197 |
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59170 1 0 0 0
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61171 1 0 0 0
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64172 1 0 0 0
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64173 1 0 0 0
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65174 1 0 0 0
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65175 1 0 0 0
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| 408 |
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| 409 |
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| 410 |
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68178 1 0 0 0
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| 411 |
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71179 1 0 0 0
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| 412 |
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71180 1 0 0 0
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| 413 |
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72181 1 0 0 0
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| 414 |
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72182 1 0 0 0
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| 415 |
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73183 1 0 0 0
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| 416 |
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| 417 |
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| 419 |
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| 420 |
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| 421 |
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79189 1 0 0 0
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| 422 |
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80190 1 0 0 0
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| 423 |
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80191 1 0 0 0
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| 424 |
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80192 1 0 0 0
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| 425 |
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81193 1 0 0 0
|
| 426 |
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81194 1 0 0 0
|
| 427 |
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81195 1 0 0 0
|
| 428 |
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82196 1 0 0 0
|
| 429 |
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83197 1 0 0 0
|
| 430 |
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86198 1 0 0 0
|
| 431 |
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86199 1 0 0 0
|
| 432 |
+
88200 1 0 0 0
|
| 433 |
+
89201 1 0 0 0
|
| 434 |
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92202 1 0 0 0
|
| 435 |
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92203 1 0 0 0
|
| 436 |
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94204 1 0 0 0
|
| 437 |
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95205 1 0 0 0
|
| 438 |
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96206 1 0 0 0
|
| 439 |
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97207 1 0 0 0
|
| 440 |
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98208 1 0 0 0
|
| 441 |
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100209 1 0 0 0
|
| 442 |
+
103210 1 0 0 0
|
| 443 |
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103211 1 0 0 0
|
| 444 |
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104212 1 0 0 0
|
| 445 |
+
104213 1 0 0 0
|
| 446 |
+
105214 1 0 0 0
|
| 447 |
+
105215 1 0 0 0
|
| 448 |
+
106216 1 0 0 0
|
| 449 |
+
107217 1 0 0 0
|
| 450 |
+
110218 1 0 0 0
|
| 451 |
+
110219 1 0 0 0
|
| 452 |
+
113220 1 0 0 0
|
| 453 |
+
113221 1 0 0 0
|
| 454 |
+
M END
|
| 455 |
+
$$$$
|
6d3z/6d3z_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
6d3z/6d3z_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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6d3z/6d3z_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
6d3z/6d3z_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,320 @@
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|
| 1 |
+
COMPND 6d3z_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -7.112 1.923 0.672 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 -6.889 3.310 0.924 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -6.951 4.046 -0.317 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 -8.061 3.847 -0.969 1.00 0.00 O
|
| 6 |
+
HETATM 5 N2 UNL 1 -6.077 4.914 -0.948 1.00 0.00 N
|
| 7 |
+
HETATM 6 C3 UNL 1 -4.660 4.973 -0.972 1.00 0.00 C
|
| 8 |
+
HETATM 7 C4 UNL 1 -4.018 4.553 0.309 1.00 0.00 C
|
| 9 |
+
HETATM 8 O2 UNL 1 -4.590 5.086 1.329 1.00 0.00 O
|
| 10 |
+
HETATM 9 C5 UNL 1 -4.170 6.377 -1.250 1.00 0.00 C
|
| 11 |
+
HETATM 10 C6 UNL 1 -4.499 7.428 -0.281 1.00 0.00 C
|
| 12 |
+
HETATM 11 C7 UNL 1 -5.954 7.706 -0.067 1.00 0.00 C
|
| 13 |
+
HETATM 12 N3 UNL 1 -6.001 8.806 0.903 1.00 0.00 N
|
| 14 |
+
HETATM 13 C8 UNL 1 -5.517 10.094 0.573 1.00 0.00 C
|
| 15 |
+
HETATM 14 N4 UNL 1 -5.605 10.494 -0.639 1.00 0.00 N
|
| 16 |
+
HETATM 15 N5 UNL 1 -4.944 10.936 1.590 1.00 0.00 N
|
| 17 |
+
HETATM 16 N6 UNL 1 -2.943 3.711 0.519 1.00 0.00 N
|
| 18 |
+
HETATM 17 C9 UNL 1 -2.395 2.635 -0.247 1.00 0.00 C
|
| 19 |
+
HETATM 18 C10 UNL 1 -1.530 3.015 -1.378 1.00 0.00 C
|
| 20 |
+
HETATM 19 O3 UNL 1 -2.136 3.022 -2.536 1.00 0.00 O
|
| 21 |
+
HETATM 20 C11 UNL 1 -3.493 1.652 -0.703 1.00 0.00 C
|
| 22 |
+
HETATM 21 S1 UNL 1 -3.014 0.652 -2.101 1.00 0.00 S
|
| 23 |
+
HETATM 22 N7 UNL 1 -0.192 3.362 -1.435 1.00 0.00 N
|
| 24 |
+
HETATM 23 C12 UNL 1 0.574 4.452 -0.840 1.00 0.00 C
|
| 25 |
+
HETATM 24 C13 UNL 1 1.350 3.982 0.323 1.00 0.00 C
|
| 26 |
+
HETATM 25 O4 UNL 1 0.672 3.990 1.423 1.00 0.00 O
|
| 27 |
+
HETATM 26 C14 UNL 1 -0.204 5.701 -0.608 1.00 0.00 C
|
| 28 |
+
HETATM 27 C15 UNL 1 0.522 6.831 -0.011 1.00 0.00 C
|
| 29 |
+
HETATM 28 C16 UNL 1 0.495 7.055 1.340 1.00 0.00 C
|
| 30 |
+
HETATM 29 C17 UNL 1 1.263 7.720 -0.771 1.00 0.00 C
|
| 31 |
+
HETATM 30 C18 UNL 1 1.162 8.106 1.974 1.00 0.00 C
|
| 32 |
+
HETATM 31 C19 UNL 1 1.938 8.776 -0.177 1.00 0.00 C
|
| 33 |
+
HETATM 32 C20 UNL 1 1.896 8.973 1.165 1.00 0.00 C
|
| 34 |
+
HETATM 33 O5 UNL 1 2.543 9.999 1.822 1.00 0.00 O
|
| 35 |
+
HETATM 34 N8 UNL 1 2.685 3.545 0.355 1.00 0.00 N
|
| 36 |
+
HETATM 35 C21 UNL 1 3.927 4.208 0.080 1.00 0.00 C
|
| 37 |
+
HETATM 36 C22 UNL 1 4.768 3.950 1.316 1.00 0.00 C
|
| 38 |
+
HETATM 37 O6 UNL 1 5.030 5.029 1.985 1.00 0.00 O
|
| 39 |
+
HETATM 38 C23 UNL 1 3.836 5.670 -0.196 1.00 0.00 C
|
| 40 |
+
HETATM 39 C24 UNL 1 5.143 6.357 -0.497 1.00 0.00 C
|
| 41 |
+
HETATM 40 C25 UNL 1 5.786 5.829 -1.764 1.00 0.00 C
|
| 42 |
+
HETATM 41 C26 UNL 1 7.095 6.506 -2.048 1.00 0.00 C
|
| 43 |
+
HETATM 42 N9 UNL 1 8.071 6.327 -1.016 1.00 0.00 N1+
|
| 44 |
+
HETATM 43 N10 UNL 1 5.226 2.713 1.721 1.00 0.00 N
|
| 45 |
+
HETATM 44 C27 UNL 1 5.839 1.634 0.944 1.00 0.00 C
|
| 46 |
+
HETATM 45 C28 UNL 1 6.276 0.540 1.834 1.00 0.00 C
|
| 47 |
+
HETATM 46 O7 UNL 1 6.781 0.953 2.952 1.00 0.00 O
|
| 48 |
+
HETATM 47 C29 UNL 1 7.039 2.300 0.259 1.00 0.00 C
|
| 49 |
+
HETATM 48 O8 UNL 1 7.696 1.370 -0.528 1.00 0.00 O
|
| 50 |
+
HETATM 49 N11 UNL 1 6.232 -0.841 1.663 1.00 0.00 N
|
| 51 |
+
HETATM 50 C30 UNL 1 6.764 -1.580 0.461 1.00 0.00 C
|
| 52 |
+
HETATM 51 C31 UNL 1 6.169 -2.931 0.553 1.00 0.00 C
|
| 53 |
+
HETATM 52 O9 UNL 1 5.253 -3.051 1.523 1.00 0.00 O
|
| 54 |
+
HETATM 53 C32 UNL 1 8.281 -1.619 0.633 1.00 0.00 C
|
| 55 |
+
HETATM 54 C33 UNL 1 9.053 -2.211 -0.476 1.00 0.00 C
|
| 56 |
+
HETATM 55 C34 UNL 1 10.555 -2.220 -0.223 1.00 0.00 C
|
| 57 |
+
HETATM 56 N12 UNL 1 11.098 -0.898 -0.004 1.00 0.00 N
|
| 58 |
+
HETATM 57 C35 UNL 1 12.479 -0.688 0.215 1.00 0.00 C
|
| 59 |
+
HETATM 58 N13 UNL 1 13.302 -1.546 -0.280 1.00 0.00 N
|
| 60 |
+
HETATM 59 N14 UNL 1 12.956 0.419 0.950 1.00 0.00 N
|
| 61 |
+
HETATM 60 N15 UNL 1 6.312 -4.140 -0.112 1.00 0.00 N
|
| 62 |
+
HETATM 61 C36 UNL 1 6.290 -4.412 -1.486 1.00 0.00 C
|
| 63 |
+
HETATM 62 C37 UNL 1 5.132 -4.985 -2.163 1.00 0.00 C
|
| 64 |
+
HETATM 63 O10 UNL 1 4.988 -4.427 -3.370 1.00 0.00 O
|
| 65 |
+
HETATM 64 C38 UNL 1 7.398 -5.472 -1.684 1.00 0.00 C
|
| 66 |
+
HETATM 65 C39 UNL 1 7.508 -6.121 -0.339 1.00 0.00 C
|
| 67 |
+
HETATM 66 C40 UNL 1 6.486 -5.488 0.528 1.00 0.00 C
|
| 68 |
+
HETATM 67 N16 UNL 1 4.154 -5.946 -1.901 1.00 0.00 N
|
| 69 |
+
HETATM 68 C41 UNL 1 2.942 -5.949 -1.126 1.00 0.00 C
|
| 70 |
+
HETATM 69 C42 UNL 1 2.532 -4.700 -0.491 1.00 0.00 C
|
| 71 |
+
HETATM 70 O11 UNL 1 3.337 -3.732 -0.776 1.00 0.00 O
|
| 72 |
+
HETATM 71 C43 UNL 1 3.064 -7.145 -0.243 1.00 0.00 C
|
| 73 |
+
HETATM 72 C44 UNL 1 4.021 -8.045 -1.049 1.00 0.00 C
|
| 74 |
+
HETATM 73 C45 UNL 1 4.029 -7.359 -2.425 1.00 0.00 C
|
| 75 |
+
HETATM 74 N17 UNL 1 1.427 -4.444 0.349 1.00 0.00 N
|
| 76 |
+
HETATM 75 C46 UNL 1 0.028 -4.474 0.166 1.00 0.00 C
|
| 77 |
+
HETATM 76 C47 UNL 1 -0.567 -3.628 1.264 1.00 0.00 C
|
| 78 |
+
HETATM 77 O12 UNL 1 -0.325 -4.123 2.427 1.00 0.00 O
|
| 79 |
+
HETATM 78 C48 UNL 1 -0.741 -5.747 0.216 1.00 0.00 C
|
| 80 |
+
HETATM 79 C49 UNL 1 -0.745 -6.527 1.469 1.00 0.00 C
|
| 81 |
+
HETATM 80 C50 UNL 1 -0.659 -6.569 -1.055 1.00 0.00 C
|
| 82 |
+
HETATM 81 C51 UNL 1 0.503 -7.008 2.054 1.00 0.00 C
|
| 83 |
+
HETATM 82 N18 UNL 1 -1.299 -2.449 1.190 1.00 0.00 N
|
| 84 |
+
HETATM 83 C52 UNL 1 -2.545 -2.112 0.587 1.00 0.00 C
|
| 85 |
+
HETATM 84 C53 UNL 1 -3.747 -2.498 1.398 1.00 0.00 C
|
| 86 |
+
HETATM 85 O13 UNL 1 -3.579 -2.173 2.642 1.00 0.00 O
|
| 87 |
+
HETATM 86 C54 UNL 1 -2.683 -2.284 -0.874 1.00 0.00 C
|
| 88 |
+
HETATM 87 S2 UNL 1 -1.736 -0.948 -1.682 1.00 0.00 S
|
| 89 |
+
HETATM 88 N19 UNL 1 -4.922 -3.114 0.966 1.00 0.00 N
|
| 90 |
+
HETATM 89 C55 UNL 1 -5.158 -4.425 0.452 1.00 0.00 C
|
| 91 |
+
HETATM 90 C56 UNL 1 -6.138 -4.615 -0.599 1.00 0.00 C
|
| 92 |
+
HETATM 91 O14 UNL 1 -5.729 -5.374 -1.580 1.00 0.00 O
|
| 93 |
+
HETATM 92 C57 UNL 1 -5.471 -5.285 1.696 1.00 0.00 C
|
| 94 |
+
HETATM 93 C58 UNL 1 -5.770 -6.683 1.396 1.00 0.00 C
|
| 95 |
+
HETATM 94 C59 UNL 1 -4.762 -7.632 1.270 1.00 0.00 C
|
| 96 |
+
HETATM 95 C60 UNL 1 -7.059 -7.123 1.238 1.00 0.00 C
|
| 97 |
+
HETATM 96 C61 UNL 1 -5.059 -8.941 1.001 1.00 0.00 C
|
| 98 |
+
HETATM 97 C62 UNL 1 -7.343 -8.425 0.972 1.00 0.00 C
|
| 99 |
+
HETATM 98 C63 UNL 1 -6.341 -9.404 0.842 1.00 0.00 C
|
| 100 |
+
HETATM 99 N20 UNL 1 -7.431 -4.170 -0.801 1.00 0.00 N
|
| 101 |
+
HETATM 100 C64 UNL 1 -7.948 -2.809 -0.999 1.00 0.00 C
|
| 102 |
+
HETATM 101 C65 UNL 1 -7.029 -1.814 -1.449 1.00 0.00 C
|
| 103 |
+
HETATM 102 O15 UNL 1 -6.146 -2.276 -2.292 1.00 0.00 O
|
| 104 |
+
HETATM 103 C66 UNL 1 -8.715 -2.687 0.251 1.00 0.00 C
|
| 105 |
+
HETATM 104 C67 UNL 1 -9.451 -4.060 0.228 1.00 0.00 C
|
| 106 |
+
HETATM 105 C68 UNL 1 -8.755 -4.845 -0.890 1.00 0.00 C
|
| 107 |
+
HETATM 106 N21 UNL 1 -6.900 -0.460 -1.163 1.00 0.00 N
|
| 108 |
+
HETATM 107 C69 UNL 1 -7.864 0.609 -1.320 1.00 0.00 C
|
| 109 |
+
HETATM 108 C70 UNL 1 -8.072 1.140 0.081 1.00 0.00 C
|
| 110 |
+
HETATM 109 O16 UNL 1 -9.154 0.797 0.601 1.00 0.00 O
|
| 111 |
+
HETATM 110 C71 UNL 1 -9.103 0.267 -2.031 1.00 0.00 C
|
| 112 |
+
HETATM 111 C72 UNL 1 -9.979 1.459 -2.100 1.00 0.00 C
|
| 113 |
+
HETATM 112 O17 UNL 1 -9.818 2.300 -3.013 1.00 0.00 O
|
| 114 |
+
HETATM 113 N22 UNL 1 -10.989 1.648 -1.142 1.00 0.00 N
|
| 115 |
+
HETATM 114 O18 UNL 1 -5.956 2.407 1.324 1.00 0.00 O
|
| 116 |
+
HETATM 115 H1 UNL 1 -7.410 3.839 1.781 1.00 0.00 H
|
| 117 |
+
HETATM 116 H2 UNL 1 -6.554 5.667 -1.554 1.00 0.00 H
|
| 118 |
+
HETATM 117 H3 UNL 1 -4.307 4.378 -1.849 1.00 0.00 H
|
| 119 |
+
HETATM 118 H4 UNL 1 -3.052 6.292 -1.411 1.00 0.00 H
|
| 120 |
+
HETATM 119 H5 UNL 1 -4.520 6.708 -2.283 1.00 0.00 H
|
| 121 |
+
HETATM 120 H6 UNL 1 -3.958 7.326 0.703 1.00 0.00 H
|
| 122 |
+
HETATM 121 H7 UNL 1 -4.055 8.394 -0.688 1.00 0.00 H
|
| 123 |
+
HETATM 122 H8 UNL 1 -6.462 6.815 0.386 1.00 0.00 H
|
| 124 |
+
HETATM 123 H9 UNL 1 -6.414 7.972 -1.031 1.00 0.00 H
|
| 125 |
+
HETATM 124 H10 UNL 1 -6.399 8.610 1.834 1.00 0.00 H
|
| 126 |
+
HETATM 125 H11 UNL 1 -6.018 9.895 -1.365 1.00 0.00 H
|
| 127 |
+
HETATM 126 H12 UNL 1 -3.961 11.221 1.537 1.00 0.00 H
|
| 128 |
+
HETATM 127 H13 UNL 1 -5.548 11.232 2.361 1.00 0.00 H
|
| 129 |
+
HETATM 128 H14 UNL 1 -2.392 3.897 1.446 1.00 0.00 H
|
| 130 |
+
HETATM 129 H15 UNL 1 -1.810 1.956 0.469 1.00 0.00 H
|
| 131 |
+
HETATM 130 H16 UNL 1 -4.424 2.191 -0.977 1.00 0.00 H
|
| 132 |
+
HETATM 131 H17 UNL 1 -3.797 0.988 0.133 1.00 0.00 H
|
| 133 |
+
HETATM 132 H18 UNL 1 0.457 2.728 -2.044 1.00 0.00 H
|
| 134 |
+
HETATM 133 H19 UNL 1 1.361 4.773 -1.618 1.00 0.00 H
|
| 135 |
+
HETATM 134 H20 UNL 1 -0.721 6.026 -1.548 1.00 0.00 H
|
| 136 |
+
HETATM 135 H21 UNL 1 -1.007 5.446 0.125 1.00 0.00 H
|
| 137 |
+
HETATM 136 H22 UNL 1 -0.084 6.436 2.045 1.00 0.00 H
|
| 138 |
+
HETATM 137 H23 UNL 1 1.323 7.603 -1.830 1.00 0.00 H
|
| 139 |
+
HETATM 138 H24 UNL 1 1.115 8.236 3.032 1.00 0.00 H
|
| 140 |
+
HETATM 139 H25 UNL 1 2.534 9.492 -0.761 1.00 0.00 H
|
| 141 |
+
HETATM 140 H26 UNL 1 3.460 10.310 1.517 1.00 0.00 H
|
| 142 |
+
HETATM 141 H27 UNL 1 2.827 2.510 0.657 1.00 0.00 H
|
| 143 |
+
HETATM 142 H28 UNL 1 4.450 3.733 -0.794 1.00 0.00 H
|
| 144 |
+
HETATM 143 H29 UNL 1 3.359 6.218 0.626 1.00 0.00 H
|
| 145 |
+
HETATM 144 H30 UNL 1 3.270 5.769 -1.176 1.00 0.00 H
|
| 146 |
+
HETATM 145 H31 UNL 1 4.865 7.421 -0.741 1.00 0.00 H
|
| 147 |
+
HETATM 146 H32 UNL 1 5.854 6.409 0.326 1.00 0.00 H
|
| 148 |
+
HETATM 147 H33 UNL 1 5.085 6.178 -2.588 1.00 0.00 H
|
| 149 |
+
HETATM 148 H34 UNL 1 5.867 4.749 -1.801 1.00 0.00 H
|
| 150 |
+
HETATM 149 H35 UNL 1 6.898 7.619 -2.118 1.00 0.00 H
|
| 151 |
+
HETATM 150 H36 UNL 1 7.463 6.224 -3.050 1.00 0.00 H
|
| 152 |
+
HETATM 151 H37 UNL 1 8.991 6.711 -1.387 1.00 0.00 H
|
| 153 |
+
HETATM 152 H38 UNL 1 8.179 5.356 -0.695 1.00 0.00 H
|
| 154 |
+
HETATM 153 H39 UNL 1 7.802 6.953 -0.223 1.00 0.00 H
|
| 155 |
+
HETATM 154 H40 UNL 1 5.128 2.497 2.766 1.00 0.00 H
|
| 156 |
+
HETATM 155 H41 UNL 1 5.135 1.357 0.167 1.00 0.00 H
|
| 157 |
+
HETATM 156 H42 UNL 1 6.720 3.139 -0.380 1.00 0.00 H
|
| 158 |
+
HETATM 157 H43 UNL 1 7.737 2.668 1.047 1.00 0.00 H
|
| 159 |
+
HETATM 158 H44 UNL 1 8.001 1.763 -1.389 1.00 0.00 H
|
| 160 |
+
HETATM 159 H45 UNL 1 5.805 -1.430 2.414 1.00 0.00 H
|
| 161 |
+
HETATM 160 H46 UNL 1 6.437 -1.091 -0.453 1.00 0.00 H
|
| 162 |
+
HETATM 161 H47 UNL 1 8.693 -0.634 0.948 1.00 0.00 H
|
| 163 |
+
HETATM 162 H48 UNL 1 8.493 -2.272 1.548 1.00 0.00 H
|
| 164 |
+
HETATM 163 H49 UNL 1 8.934 -1.471 -1.352 1.00 0.00 H
|
| 165 |
+
HETATM 164 H50 UNL 1 8.715 -3.150 -0.872 1.00 0.00 H
|
| 166 |
+
HETATM 165 H51 UNL 1 11.091 -2.692 -1.094 1.00 0.00 H
|
| 167 |
+
HETATM 166 H52 UNL 1 10.788 -2.864 0.646 1.00 0.00 H
|
| 168 |
+
HETATM 167 H53 UNL 1 10.463 -0.081 -0.011 1.00 0.00 H
|
| 169 |
+
HETATM 168 H54 UNL 1 14.317 -1.412 -0.133 1.00 0.00 H
|
| 170 |
+
HETATM 169 H55 UNL 1 12.787 1.379 0.613 1.00 0.00 H
|
| 171 |
+
HETATM 170 H56 UNL 1 13.479 0.287 1.837 1.00 0.00 H
|
| 172 |
+
HETATM 171 H57 UNL 1 6.611 -3.492 -2.090 1.00 0.00 H
|
| 173 |
+
HETATM 172 H58 UNL 1 7.059 -6.227 -2.458 1.00 0.00 H
|
| 174 |
+
HETATM 173 H59 UNL 1 8.315 -5.058 -2.094 1.00 0.00 H
|
| 175 |
+
HETATM 174 H60 UNL 1 7.428 -7.228 -0.398 1.00 0.00 H
|
| 176 |
+
HETATM 175 H61 UNL 1 8.560 -5.946 0.028 1.00 0.00 H
|
| 177 |
+
HETATM 176 H62 UNL 1 6.894 -5.422 1.542 1.00 0.00 H
|
| 178 |
+
HETATM 177 H63 UNL 1 5.538 -5.991 0.601 1.00 0.00 H
|
| 179 |
+
HETATM 178 H64 UNL 1 2.146 -6.264 -1.904 1.00 0.00 H
|
| 180 |
+
HETATM 179 H65 UNL 1 2.115 -7.736 -0.177 1.00 0.00 H
|
| 181 |
+
HETATM 180 H66 UNL 1 3.467 -6.944 0.760 1.00 0.00 H
|
| 182 |
+
HETATM 181 H67 UNL 1 3.681 -9.073 -1.118 1.00 0.00 H
|
| 183 |
+
HETATM 182 H68 UNL 1 5.048 -7.950 -0.649 1.00 0.00 H
|
| 184 |
+
HETATM 183 H69 UNL 1 4.773 -7.693 -3.093 1.00 0.00 H
|
| 185 |
+
HETATM 184 H70 UNL 1 3.006 -7.459 -2.819 1.00 0.00 H
|
| 186 |
+
HETATM 185 H71 UNL 1 1.733 -4.140 1.336 1.00 0.00 H
|
| 187 |
+
HETATM 186 H72 UNL 1 -0.262 -3.989 -0.807 1.00 0.00 H
|
| 188 |
+
HETATM 187 H73 UNL 1 -1.825 -5.362 0.148 1.00 0.00 H
|
| 189 |
+
HETATM 188 H74 UNL 1 -1.469 -6.072 2.212 1.00 0.00 H
|
| 190 |
+
HETATM 189 H75 UNL 1 -1.333 -7.489 1.194 1.00 0.00 H
|
| 191 |
+
HETATM 190 H76 UNL 1 -0.235 -6.000 -1.902 1.00 0.00 H
|
| 192 |
+
HETATM 191 H77 UNL 1 -1.659 -6.941 -1.402 1.00 0.00 H
|
| 193 |
+
HETATM 192 H78 UNL 1 -0.094 -7.489 -0.820 1.00 0.00 H
|
| 194 |
+
HETATM 193 H79 UNL 1 1.385 -6.389 1.950 1.00 0.00 H
|
| 195 |
+
HETATM 194 H80 UNL 1 0.760 -8.061 1.748 1.00 0.00 H
|
| 196 |
+
HETATM 195 H81 UNL 1 0.337 -7.114 3.173 1.00 0.00 H
|
| 197 |
+
HETATM 196 H82 UNL 1 -0.819 -1.621 1.715 1.00 0.00 H
|
| 198 |
+
HETATM 197 H83 UNL 1 -2.607 -0.952 0.687 1.00 0.00 H
|
| 199 |
+
HETATM 198 H84 UNL 1 -2.456 -3.246 -1.316 1.00 0.00 H
|
| 200 |
+
HETATM 199 H85 UNL 1 -3.751 -2.083 -1.118 1.00 0.00 H
|
| 201 |
+
HETATM 200 H86 UNL 1 -5.785 -2.497 1.053 1.00 0.00 H
|
| 202 |
+
HETATM 201 H87 UNL 1 -4.165 -4.826 0.124 1.00 0.00 H
|
| 203 |
+
HETATM 202 H88 UNL 1 -6.343 -4.835 2.253 1.00 0.00 H
|
| 204 |
+
HETATM 203 H89 UNL 1 -4.626 -5.241 2.427 1.00 0.00 H
|
| 205 |
+
HETATM 204 H90 UNL 1 -3.718 -7.306 1.389 1.00 0.00 H
|
| 206 |
+
HETATM 205 H91 UNL 1 -7.880 -6.436 1.338 1.00 0.00 H
|
| 207 |
+
HETATM 206 H92 UNL 1 -4.269 -9.692 0.901 1.00 0.00 H
|
| 208 |
+
HETATM 207 H93 UNL 1 -8.363 -8.801 0.836 1.00 0.00 H
|
| 209 |
+
HETATM 208 H94 UNL 1 -6.587 -10.437 0.635 1.00 0.00 H
|
| 210 |
+
HETATM 209 H95 UNL 1 -8.742 -2.884 -1.836 1.00 0.00 H
|
| 211 |
+
HETATM 210 H96 UNL 1 -9.519 -1.949 0.304 1.00 0.00 H
|
| 212 |
+
HETATM 211 H97 UNL 1 -8.133 -2.591 1.184 1.00 0.00 H
|
| 213 |
+
HETATM 212 H98 UNL 1 -9.359 -4.542 1.202 1.00 0.00 H
|
| 214 |
+
HETATM 213 H99 UNL 1 -10.503 -3.938 -0.095 1.00 0.00 H
|
| 215 |
+
HETATM 214 HA0 UNL 1 -8.760 -5.899 -0.790 1.00 0.00 H
|
| 216 |
+
HETATM 215 HA1 UNL 1 -9.201 -4.510 -1.877 1.00 0.00 H
|
| 217 |
+
HETATM 216 HA2 UNL 1 -5.963 -0.125 -0.764 1.00 0.00 H
|
| 218 |
+
HETATM 217 HA3 UNL 1 -7.335 1.408 -1.883 1.00 0.00 H
|
| 219 |
+
HETATM 218 HA4 UNL 1 -8.832 -0.070 -3.057 1.00 0.00 H
|
| 220 |
+
HETATM 219 HA5 UNL 1 -9.724 -0.525 -1.557 1.00 0.00 H
|
| 221 |
+
HETATM 220 HA6 UNL 1 -11.238 2.555 -0.673 1.00 0.00 H
|
| 222 |
+
HETATM 221 HA7 UNL 1 -11.554 0.824 -0.855 1.00 0.00 H
|
| 223 |
+
CONECT 1 2 108 114
|
| 224 |
+
CONECT 2 3 114 115
|
| 225 |
+
CONECT 3 4 4 5
|
| 226 |
+
CONECT 5 6 116
|
| 227 |
+
CONECT 6 7 9 117
|
| 228 |
+
CONECT 7 8 8 16
|
| 229 |
+
CONECT 9 10 118 119
|
| 230 |
+
CONECT 10 11 120 121
|
| 231 |
+
CONECT 11 12 122 123
|
| 232 |
+
CONECT 12 13 124
|
| 233 |
+
CONECT 13 14 14 15
|
| 234 |
+
CONECT 14 125
|
| 235 |
+
CONECT 15 126 127
|
| 236 |
+
CONECT 16 17 128
|
| 237 |
+
CONECT 17 18 20 129
|
| 238 |
+
CONECT 18 19 19 22
|
| 239 |
+
CONECT 20 21 130 131
|
| 240 |
+
CONECT 21 87
|
| 241 |
+
CONECT 22 23 132
|
| 242 |
+
CONECT 23 24 26 133
|
| 243 |
+
CONECT 24 25 25 34
|
| 244 |
+
CONECT 26 27 134 135
|
| 245 |
+
CONECT 27 28 28 29
|
| 246 |
+
CONECT 28 30 136
|
| 247 |
+
CONECT 29 31 31 137
|
| 248 |
+
CONECT 30 32 32 138
|
| 249 |
+
CONECT 31 32 139
|
| 250 |
+
CONECT 32 33
|
| 251 |
+
CONECT 33 140
|
| 252 |
+
CONECT 34 35 141
|
| 253 |
+
CONECT 35 36 38 142
|
| 254 |
+
CONECT 36 37 37 43
|
| 255 |
+
CONECT 38 39 143 144
|
| 256 |
+
CONECT 39 40 145 146
|
| 257 |
+
CONECT 40 41 147 148
|
| 258 |
+
CONECT 41 42 149 150
|
| 259 |
+
CONECT 42 151 152 153
|
| 260 |
+
CONECT 43 44 154
|
| 261 |
+
CONECT 44 45 47 155
|
| 262 |
+
CONECT 45 46 46 49
|
| 263 |
+
CONECT 47 48 156 157
|
| 264 |
+
CONECT 48 158
|
| 265 |
+
CONECT 49 50 159
|
| 266 |
+
CONECT 50 51 53 160
|
| 267 |
+
CONECT 51 52 52 60
|
| 268 |
+
CONECT 53 54 161 162
|
| 269 |
+
CONECT 54 55 163 164
|
| 270 |
+
CONECT 55 56 165 166
|
| 271 |
+
CONECT 56 57 167
|
| 272 |
+
CONECT 57 58 58 59
|
| 273 |
+
CONECT 58 168
|
| 274 |
+
CONECT 59 169 170
|
| 275 |
+
CONECT 60 61 66
|
| 276 |
+
CONECT 61 62 64 171
|
| 277 |
+
CONECT 62 63 63 67
|
| 278 |
+
CONECT 64 65 172 173
|
| 279 |
+
CONECT 65 66 174 175
|
| 280 |
+
CONECT 66 176 177
|
| 281 |
+
CONECT 67 68 73
|
| 282 |
+
CONECT 68 69 71 178
|
| 283 |
+
CONECT 69 70 70 74
|
| 284 |
+
CONECT 71 72 179 180
|
| 285 |
+
CONECT 72 73 181 182
|
| 286 |
+
CONECT 73 183 184
|
| 287 |
+
CONECT 74 75 185
|
| 288 |
+
CONECT 75 76 78 186
|
| 289 |
+
CONECT 76 77 77 82
|
| 290 |
+
CONECT 78 79 80 187
|
| 291 |
+
CONECT 79 81 188 189
|
| 292 |
+
CONECT 80 190 191 192
|
| 293 |
+
CONECT 81 193 194 195
|
| 294 |
+
CONECT 82 83 196
|
| 295 |
+
CONECT 83 84 86 197
|
| 296 |
+
CONECT 84 85 85 88
|
| 297 |
+
CONECT 86 87 198 199
|
| 298 |
+
CONECT 88 89 200
|
| 299 |
+
CONECT 89 90 92 201
|
| 300 |
+
CONECT 90 91 91 99
|
| 301 |
+
CONECT 92 93 202 203
|
| 302 |
+
CONECT 93 94 94 95
|
| 303 |
+
CONECT 94 96 204
|
| 304 |
+
CONECT 95 97 97 205
|
| 305 |
+
CONECT 96 98 98 206
|
| 306 |
+
CONECT 97 98 207
|
| 307 |
+
CONECT 98 208
|
| 308 |
+
CONECT 99 100 105
|
| 309 |
+
CONECT 100 101 103 209
|
| 310 |
+
CONECT 101 102 102 106
|
| 311 |
+
CONECT 103 104 210 211
|
| 312 |
+
CONECT 104 105 212 213
|
| 313 |
+
CONECT 105 214 215
|
| 314 |
+
CONECT 106 107 216
|
| 315 |
+
CONECT 107 108 110 217
|
| 316 |
+
CONECT 108 109 109
|
| 317 |
+
CONECT 110 111 218 219
|
| 318 |
+
CONECT 111 112 112 113
|
| 319 |
+
CONECT 113 220 221
|
| 320 |
+
END
|
6d40/6d40_ligand.mol2
ADDED
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:54 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6d40_ligand
|
| 7 |
+
216 223 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 58.6280 15.7660 115.7360 N.am 1 GLY -0.0891
|
| 14 |
+
2 CA 59.5800 16.1220 114.7020 C.3 1 GLY 0.2896
|
| 15 |
+
3 C 59.0120 16.0100 113.3000 C.2 1 GLY 0.2370
|
| 16 |
+
4 O 59.5540 16.5880 112.3590 O.2 1 GLY -0.3915
|
| 17 |
+
5 N 57.9200 15.2610 113.1620 N.am 1 GLY -0.2615
|
| 18 |
+
6 CA 57.2880 15.0950 111.8570 C.3 1 GLY 0.1312
|
| 19 |
+
7 C 56.6960 16.4110 111.3800 C.2 1 GLY 0.2039
|
| 20 |
+
8 O 56.0280 17.1250 112.1310 O.2 1 GLY -0.3944
|
| 21 |
+
9 CB 56.1520 14.0730 111.9350 C.3 1 GLY -0.0092
|
| 22 |
+
10 CG 56.5680 12.6500 112.2550 C.3 1 GLY -0.0156
|
| 23 |
+
11 CD 55.4920 11.6710 111.7950 C.3 1 GLY 0.0627
|
| 24 |
+
12 NE 54.1920 11.9740 112.3890 N.pl3 1 GLY -0.2723
|
| 25 |
+
13 CZ 53.0610 12.0880 111.7010 C.cat 1 GLY 0.2882
|
| 26 |
+
14 NH1 53.0630 11.9140 110.3830 N.pl3 1 GLY -0.2849
|
| 27 |
+
15 NH2 51.9250 12.3670 112.3340 N.pl3 1 GLY -0.2849
|
| 28 |
+
16 N 56.9190 16.7260 110.1110 N.am 1 GLY -0.2629
|
| 29 |
+
17 CA 56.2410 17.8550 109.4930 C.3 1 GLY 0.1406
|
| 30 |
+
18 C 55.6530 17.3960 108.1720 C.2 1 GLY 0.2048
|
| 31 |
+
19 O 56.3590 16.8110 107.3430 O.2 1 GLY -0.3943
|
| 32 |
+
20 CB 57.1850 19.0380 109.2600 C.3 1 GLY 0.0443
|
| 33 |
+
21 SG 57.6910 19.9000 110.7540 S.3 1 GLY -0.0882
|
| 34 |
+
22 N 54.3590 17.6350 107.9990 N.am 1 GLY -0.2621
|
| 35 |
+
23 CA 53.7260 17.4150 106.7070 C.3 1 GLY 0.1390
|
| 36 |
+
24 C 54.1240 18.5520 105.7790 C.2 1 GLY 0.2057
|
| 37 |
+
25 O 54.2350 19.7040 106.2010 O.2 1 GLY -0.3942
|
| 38 |
+
26 CB 52.2070 17.3340 106.8840 C.3 1 GLY 0.0163
|
| 39 |
+
27 CG 51.7740 16.0440 107.5620 C.ar 1 GLY -0.0493
|
| 40 |
+
28 CD1 51.7350 15.9440 108.9450 C.ar 1 GLY -0.0685
|
| 41 |
+
29 CD2 51.4320 14.9190 106.8210 C.ar 1 GLY -0.0685
|
| 42 |
+
30 CE1 51.3640 14.7660 109.5700 C.ar 1 GLY -0.0398
|
| 43 |
+
31 CE2 51.0570 13.7310 107.4420 C.ar 1 GLY -0.0398
|
| 44 |
+
32 CZ 51.0210 13.6670 108.8250 C.ar 1 GLY 0.0805
|
| 45 |
+
33 OH 50.6580 12.5120 109.4890 O.3 1 GLY -0.3376
|
| 46 |
+
34 N 54.3530 18.2180 104.5050 N.am 1 GLY -0.2636
|
| 47 |
+
35 CA 55.0260 19.1120 103.5520 C.3 1 GLY 0.1310
|
| 48 |
+
36 C 54.0880 20.0480 102.7870 C.2 1 GLY 0.2040
|
| 49 |
+
37 O 54.2940 20.3060 101.5970 O.2 1 GLY -0.3944
|
| 50 |
+
38 CB 55.9040 18.2870 102.6110 C.3 1 GLY -0.0122
|
| 51 |
+
39 CG 57.0720 17.6430 103.3670 C.3 1 GLY -0.0440
|
| 52 |
+
40 CD 57.8420 16.6300 102.5350 C.3 1 GLY -0.0124
|
| 53 |
+
41 CE 59.0700 16.1250 103.3110 C.3 1 GLY -0.0354
|
| 54 |
+
42 NZ 59.7560 15.0450 102.5460 N.4 1 GLY 0.2185
|
| 55 |
+
43 N 53.0470 20.5620 103.4370 N.am 1 GLY -0.2616
|
| 56 |
+
44 CA 52.2070 21.6160 102.8920 C.3 1 GLY 0.1539
|
| 57 |
+
45 C 52.8290 22.9900 103.1540 C.2 1 GLY 0.2062
|
| 58 |
+
46 O 53.8400 23.1240 103.8550 O.2 1 GLY -0.3943
|
| 59 |
+
47 CB 50.8210 21.5530 103.5350 C.3 1 GLY 0.0843
|
| 60 |
+
48 OG 50.9390 21.4710 104.9580 O.3 1 GLY -0.3903
|
| 61 |
+
49 N 52.2110 24.0260 102.5860 N.am 1 GLY -0.2634
|
| 62 |
+
50 CA 52.5070 25.4160 102.9100 C.3 1 GLY 0.1337
|
| 63 |
+
51 C 51.2640 26.0150 103.5700 C.2 1 GLY 0.2067
|
| 64 |
+
52 O 50.2300 26.1650 102.9060 O.2 1 GLY -0.3942
|
| 65 |
+
53 CB 52.9090 26.2400 101.6780 C.3 1 GLY -0.0037
|
| 66 |
+
54 CG1 54.2190 25.7250 101.0730 C.3 1 GLY -0.0491
|
| 67 |
+
55 CG2 53.0630 27.7140 102.0540 C.3 1 GLY -0.0582
|
| 68 |
+
56 CD1 54.5610 26.3850 99.7520 C.3 1 GLY -0.0648
|
| 69 |
+
57 N 51.3110 26.3760 104.8630 N.am 1 GLY -0.2498
|
| 70 |
+
58 CA 52.4300 26.1710 105.7870 C.3 1 GLY 0.1340
|
| 71 |
+
59 C 52.5120 24.7090 106.2180 C.2 1 GLY 0.2066
|
| 72 |
+
60 O 51.5180 23.9850 106.0890 O.2 1 GLY -0.3942
|
| 73 |
+
61 CB 52.0630 27.0670 106.9780 C.3 1 GLY -0.0104
|
| 74 |
+
62 CG 50.5780 27.1150 106.9610 C.3 1 GLY -0.0281
|
| 75 |
+
63 CD 50.1880 27.0840 105.5020 C.3 1 GLY 0.0369
|
| 76 |
+
64 N 53.6790 24.2700 106.6820 N.am 1 GLY -0.2498
|
| 77 |
+
65 CA 53.7920 22.8950 107.1720 C.3 1 GLY 0.1338
|
| 78 |
+
66 C 52.9430 22.7020 108.4160 C.2 1 GLY 0.2041
|
| 79 |
+
67 O 52.6830 23.6380 109.1750 O.2 1 GLY -0.3944
|
| 80 |
+
68 CB 55.2830 22.7580 107.5010 C.3 1 GLY -0.0104
|
| 81 |
+
69 CG 55.7310 24.1690 107.7760 C.3 1 GLY -0.0281
|
| 82 |
+
70 CD 54.9550 25.0000 106.7860 C.3 1 GLY 0.0369
|
| 83 |
+
71 N 52.4880 21.4680 108.6030 N.am 1 GLY -0.2635
|
| 84 |
+
72 CA 51.8250 21.0410 109.8300 C.3 1 GLY 0.1335
|
| 85 |
+
73 C 52.8240 20.1660 110.5720 C.2 1 GLY 0.2042
|
| 86 |
+
74 O 53.2320 19.1150 110.0650 O.2 1 GLY -0.3944
|
| 87 |
+
75 CB 50.5230 20.2810 109.5250 C.3 1 GLY -0.0037
|
| 88 |
+
76 CG1 49.5820 21.1650 108.6920 C.3 1 GLY -0.0491
|
| 89 |
+
77 CG2 49.8640 19.7900 110.8090 C.3 1 GLY -0.0582
|
| 90 |
+
78 CD1 48.5350 20.4060 107.8950 C.3 1 GLY -0.0648
|
| 91 |
+
79 N 53.2360 20.6030 111.7620 N.am 1 GLY -0.2629
|
| 92 |
+
80 CA 54.3440 19.9740 112.4660 C.3 1 GLY 0.1406
|
| 93 |
+
81 C 53.9040 19.4210 113.8130 C.2 1 GLY 0.2049
|
| 94 |
+
82 O 52.9370 19.8900 114.4210 O.2 1 GLY -0.3943
|
| 95 |
+
83 CB 55.5210 20.9420 112.6410 C.3 1 GLY 0.0443
|
| 96 |
+
84 SG 56.3100 21.3790 111.0710 S.3 1 GLY -0.0882
|
| 97 |
+
85 N 54.6470 18.4290 114.2800 N.am 1 GLY -0.2619
|
| 98 |
+
86 CA 54.3300 17.6980 115.4960 C.3 1 GLY 0.1406
|
| 99 |
+
87 C 55.5270 17.6690 116.4300 C.2 1 GLY 0.2085
|
| 100 |
+
88 O 56.6720 17.8350 115.9980 O.2 1 GLY -0.3940
|
| 101 |
+
89 CB 53.8980 16.2680 115.1350 C.3 1 GLY 0.0214
|
| 102 |
+
90 CG 52.6180 16.2170 114.3600 C.ar 1 GLY -0.0386
|
| 103 |
+
91 CD1 52.6100 16.4460 112.9930 C.ar 1 GLY -0.0601
|
| 104 |
+
92 CD2 51.4160 15.9720 114.9970 C.ar 1 GLY -0.0601
|
| 105 |
+
93 CE1 51.4290 16.4210 112.2810 C.ar 1 GLY -0.0686
|
| 106 |
+
94 CE2 50.2310 15.9390 114.2800 C.ar 1 GLY -0.0686
|
| 107 |
+
95 CZ 50.2370 16.1630 112.9300 C.ar 1 GLY -0.0687
|
| 108 |
+
96 N 55.2900 17.4750 117.7300 N.am 1 GLY -0.2497
|
| 109 |
+
97 CA 56.4000 17.5290 118.6960 C.3 1 GLY 0.1338
|
| 110 |
+
98 C 57.4900 16.5010 118.4470 C.2 1 GLY 0.2042
|
| 111 |
+
99 O 58.6220 16.7050 118.9040 O.2 1 GLY -0.3944
|
| 112 |
+
100 CB 55.7070 17.3020 120.0490 C.3 1 GLY -0.0104
|
| 113 |
+
101 CG 54.2710 17.6540 119.8080 C.3 1 GLY -0.0281
|
| 114 |
+
102 CD 53.9900 17.2730 118.3860 C.3 1 GLY 0.0369
|
| 115 |
+
103 N 57.1940 15.4110 117.7410 N.am 1 GLY -0.2622
|
| 116 |
+
104 CA 58.1780 14.3550 117.5110 C.3 1 GLY 0.1443
|
| 117 |
+
105 C 58.9870 14.5890 116.2320 C.2 1 GLY 0.2343
|
| 118 |
+
106 O 59.9020 13.8230 115.9200 O.2 1 GLY -0.3938
|
| 119 |
+
107 CB 57.4990 12.9810 117.4650 C.3 1 GLY 0.0406
|
| 120 |
+
108 CG 56.9520 12.6370 116.0860 C.2 1 GLY 0.0393
|
| 121 |
+
109 OD1 56.3790 13.5250 115.4130 O.co2 1 GLY -0.5688
|
| 122 |
+
110 OD2 57.1000 11.4680 115.6720 O.co2 1 GLY -0.5688
|
| 123 |
+
111 OXT 58.7340 15.5470 115.4970 O.3 1 GLY -0.1970
|
| 124 |
+
112 H1 60.6294 16.4378 114.7972 H 1 GLY 0.1177
|
| 125 |
+
113 H2 57.5281 14.8067 113.9621 H 1 GLY 0.1884
|
| 126 |
+
114 H3 58.0434 14.7495 111.1359 H 1 GLY 0.0800
|
| 127 |
+
115 H4 55.6380 14.0642 110.9625 H 1 GLY 0.0313
|
| 128 |
+
116 H5 55.4524 14.4043 112.7165 H 1 GLY 0.0313
|
| 129 |
+
117 H6 56.7112 12.5487 113.3409 H 1 GLY 0.0301
|
| 130 |
+
118 H7 57.5117 12.4222 111.7378 H 1 GLY 0.0301
|
| 131 |
+
119 H8 55.7884 10.6530 112.0877 H 1 GLY 0.0689
|
| 132 |
+
120 H9 55.4046 11.7269 110.6999 H 1 GLY 0.0689
|
| 133 |
+
121 H10 54.1494 12.1082 113.4093 H 1 GLY 0.2642
|
| 134 |
+
122 H11 52.1858 12.0026 109.8505 H 1 GLY 0.2615
|
| 135 |
+
123 H12 53.9418 11.6906 109.8944 H 1 GLY 0.2615
|
| 136 |
+
124 H13 51.9241 12.5017 113.3552 H 1 GLY 0.2615
|
| 137 |
+
125 H14 51.0462 12.4484 111.8030 H 1 GLY 0.2615
|
| 138 |
+
126 H15 57.5612 16.1806 109.5724 H 1 GLY 0.1884
|
| 139 |
+
127 H16 55.4274 18.1845 110.1559 H 1 GLY 0.0808
|
| 140 |
+
128 H17 56.6753 19.7592 108.6042 H 1 GLY 0.0432
|
| 141 |
+
129 H18 58.0889 18.6616 108.7587 H 1 GLY 0.0432
|
| 142 |
+
130 H19 53.8120 17.9705 108.7660 H 1 GLY 0.1885
|
| 143 |
+
131 H20 54.0830 16.4651 106.2825 H 1 GLY 0.0821
|
| 144 |
+
132 H21 51.7318 17.3900 105.8935 H 1 GLY 0.0453
|
| 145 |
+
133 H22 51.8764 18.1847 107.4980 H 1 GLY 0.0453
|
| 146 |
+
134 H23 52.0002 16.8050 109.5479 H 1 GLY 0.0530
|
| 147 |
+
135 H24 51.4578 14.9677 105.7384 H 1 GLY 0.0530
|
| 148 |
+
136 H25 51.3445 14.7120 110.6525 H 1 GLY 0.0525
|
| 149 |
+
137 H26 50.7952 12.8629 106.8479 H 1 GLY 0.0525
|
| 150 |
+
138 H27 49.7743 12.2689 109.2392 H 1 GLY 0.2458
|
| 151 |
+
139 H28 54.0528 17.3191 104.1859 H 1 GLY 0.1883
|
| 152 |
+
140 H29 55.6943 19.7580 104.1402 H 1 GLY 0.0800
|
| 153 |
+
141 H30 56.3040 18.9441 101.8247 H 1 GLY 0.0312
|
| 154 |
+
142 H31 55.2935 17.4955 102.1519 H 1 GLY 0.0312
|
| 155 |
+
143 H32 56.6734 17.1332 104.2565 H 1 GLY 0.0269
|
| 156 |
+
144 H33 57.7658 18.4373 103.6797 H 1 GLY 0.0269
|
| 157 |
+
145 H34 58.1738 17.1054 101.6002 H 1 GLY 0.0317
|
| 158 |
+
146 H35 57.1857 15.7789 102.3007 H 1 GLY 0.0317
|
| 159 |
+
147 H36 58.7466 15.7304 104.2855 H 1 GLY 0.0813
|
| 160 |
+
148 H37 59.7693 16.9596 103.4671 H 1 GLY 0.0813
|
| 161 |
+
149 H38 60.5580 14.7232 103.0649 H 1 GLY 0.1994
|
| 162 |
+
150 H39 60.0555 15.4040 101.6530 H 1 GLY 0.1994
|
| 163 |
+
151 H40 59.1184 14.2775 102.4029 H 1 GLY 0.1994
|
| 164 |
+
152 H41 52.8316 20.2054 104.3461 H 1 GLY 0.1884
|
| 165 |
+
153 H42 52.1086 21.4689 101.8063 H 1 GLY 0.0823
|
| 166 |
+
154 H43 50.2881 20.6655 103.1631 H 1 GLY 0.0606
|
| 167 |
+
155 H44 50.2557 22.4584 103.2691 H 1 GLY 0.0606
|
| 168 |
+
156 H45 51.3975 22.2377 105.2813 H 1 GLY 0.2097
|
| 169 |
+
157 H46 51.5067 23.8394 101.9010 H 1 GLY 0.1883
|
| 170 |
+
158 H47 53.3422 25.4404 103.6254 H 1 GLY 0.0803
|
| 171 |
+
159 H48 52.1141 26.1485 100.9232 H 1 GLY 0.0345
|
| 172 |
+
160 H49 54.1275 24.6410 100.9099 H 1 GLY 0.0267
|
| 173 |
+
161 H50 55.0347 25.9213 101.7844 H 1 GLY 0.0267
|
| 174 |
+
162 H51 52.1216 28.0819 102.4881 H 1 GLY 0.0235
|
| 175 |
+
163 H52 53.3049 28.2986 101.1542 H 1 GLY 0.0235
|
| 176 |
+
164 H53 53.8731 27.8219 102.7902 H 1 GLY 0.0235
|
| 177 |
+
165 H54 55.5077 25.9743 99.3712 H 1 GLY 0.0230
|
| 178 |
+
166 H55 54.6654 27.4699 99.9003 H 1 GLY 0.0230
|
| 179 |
+
167 H56 53.7582 26.1897 99.0258 H 1 GLY 0.0230
|
| 180 |
+
168 H57 53.3837 26.4795 105.3340 H 1 GLY 0.0802
|
| 181 |
+
169 H58 52.4864 28.0744 106.8522 H 1 GLY 0.0313
|
| 182 |
+
170 H59 52.4275 26.6311 107.9199 H 1 GLY 0.0313
|
| 183 |
+
171 H60 50.2181 28.0400 107.4352 H 1 GLY 0.0287
|
| 184 |
+
172 H61 50.1595 26.2455 107.4890 H 1 GLY 0.0287
|
| 185 |
+
173 H62 49.2448 26.5366 105.3584 H 1 GLY 0.0524
|
| 186 |
+
174 H63 50.0855 28.1029 105.1004 H 1 GLY 0.0524
|
| 187 |
+
175 H64 53.4887 22.1719 106.4005 H 1 GLY 0.0802
|
| 188 |
+
176 H65 55.8333 22.3330 106.6486 H 1 GLY 0.0313
|
| 189 |
+
177 H66 55.4305 22.1222 108.3864 H 1 GLY 0.0313
|
| 190 |
+
178 H67 56.8134 24.2744 107.6108 H 1 GLY 0.0287
|
| 191 |
+
179 H68 55.4873 24.4621 108.8078 H 1 GLY 0.0287
|
| 192 |
+
180 H69 54.7982 26.0217 107.1622 H 1 GLY 0.0524
|
| 193 |
+
181 H70 55.4687 25.0418 105.8142 H 1 GLY 0.0524
|
| 194 |
+
182 H71 52.6056 20.8004 107.8679 H 1 GLY 0.1883
|
| 195 |
+
183 H72 51.5808 21.9211 110.4429 H 1 GLY 0.0803
|
| 196 |
+
184 H73 50.7771 19.3971 108.9216 H 1 GLY 0.0345
|
| 197 |
+
185 H74 50.1938 21.7466 107.9867 H 1 GLY 0.0267
|
| 198 |
+
186 H75 49.0607 21.8501 109.3767 H 1 GLY 0.0267
|
| 199 |
+
187 H76 50.5739 19.1637 111.3691 H 1 GLY 0.0235
|
| 200 |
+
188 H77 48.9707 19.1985 110.5597 H 1 GLY 0.0235
|
| 201 |
+
189 H78 49.5719 20.6535 111.4247 H 1 GLY 0.0235
|
| 202 |
+
190 H79 47.9127 21.1192 107.3345 H 1 GLY 0.0230
|
| 203 |
+
191 H80 47.9005 19.8264 108.5816 H 1 GLY 0.0230
|
| 204 |
+
192 H81 49.0336 19.7229 107.1917 H 1 GLY 0.0230
|
| 205 |
+
193 H82 52.7720 21.3830 112.1819 H 1 GLY 0.1884
|
| 206 |
+
194 H83 54.6916 19.1295 111.8528 H 1 GLY 0.0808
|
| 207 |
+
195 H84 56.2713 20.4689 113.2916 H 1 GLY 0.0432
|
| 208 |
+
196 H85 55.1513 21.8624 113.1166 H 1 GLY 0.0432
|
| 209 |
+
197 H86 55.4675 18.1698 113.7704 H 1 GLY 0.1885
|
| 210 |
+
198 H87 53.4972 18.2031 116.0072 H 1 GLY 0.0823
|
| 211 |
+
199 H88 53.7661 15.6970 116.0659 H 1 GLY 0.0474
|
| 212 |
+
200 H89 54.6916 15.8051 114.5302 H 1 GLY 0.0474
|
| 213 |
+
201 H90 53.5423 16.6470 112.4778 H 1 GLY 0.0557
|
| 214 |
+
202 H91 51.4004 15.8041 116.0678 H 1 GLY 0.0557
|
| 215 |
+
203 H92 51.4361 16.6037 111.2125 H 1 GLY 0.0599
|
| 216 |
+
204 H93 49.2964 15.7352 114.7898 H 1 GLY 0.0599
|
| 217 |
+
205 H94 49.3085 16.1381 112.3711 H 1 GLY 0.0559
|
| 218 |
+
206 H95 56.8620 18.5269 118.6708 H 1 GLY 0.0802
|
| 219 |
+
207 H96 56.1414 17.9542 120.8210 H 1 GLY 0.0313
|
| 220 |
+
208 H97 55.8012 16.2514 120.3611 H 1 GLY 0.0313
|
| 221 |
+
209 H98 54.1113 18.7325 119.9542 H 1 GLY 0.0287
|
| 222 |
+
210 H99 53.6187 17.0907 120.4914 H 1 GLY 0.0287
|
| 223 |
+
211 H100 53.6687 16.2235 118.3134 H 1 GLY 0.0524
|
| 224 |
+
212 H101 53.2195 17.9236 117.9467 H 1 GLY 0.0524
|
| 225 |
+
213 H102 56.2752 15.3127 117.3586 H 1 GLY 0.1884
|
| 226 |
+
214 H103 58.8793 14.3609 118.3584 H 1 GLY 0.0818
|
| 227 |
+
215 H104 56.6666 12.9764 118.1840 H 1 GLY 0.0478
|
| 228 |
+
216 H105 58.2353 12.2157 117.7516 H 1 GLY 0.0478
|
| 229 |
+
@<TRIPOS>BOND
|
| 230 |
+
1 1 2 1
|
| 231 |
+
2 1 105 am
|
| 232 |
+
3 1 111 1
|
| 233 |
+
4 2 3 1
|
| 234 |
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5 2 111 1
|
| 235 |
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6 3 4 2
|
| 236 |
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7 3 5 am
|
| 237 |
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8 5 6 1
|
| 238 |
+
9 6 7 1
|
| 239 |
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10 6 9 1
|
| 240 |
+
11 7 8 2
|
| 241 |
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12 7 16 am
|
| 242 |
+
13 9 10 1
|
| 243 |
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14 10 11 1
|
| 244 |
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15 11 12 1
|
| 245 |
+
16 12 13 ar
|
| 246 |
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17 13 14 ar
|
| 247 |
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18 13 15 ar
|
| 248 |
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19 16 17 1
|
| 249 |
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20 17 18 1
|
| 250 |
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21 17 20 1
|
| 251 |
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22 18 19 2
|
| 252 |
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23 18 22 am
|
| 253 |
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24 20 21 1
|
| 254 |
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25 21 84 1
|
| 255 |
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26 22 23 1
|
| 256 |
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27 23 24 1
|
| 257 |
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|
| 258 |
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29 24 25 2
|
| 259 |
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|
| 260 |
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31 26 27 1
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|
| 262 |
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33 27 29 ar
|
| 263 |
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34 28 30 ar
|
| 264 |
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35 29 31 ar
|
| 265 |
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36 30 32 ar
|
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37 31 32 ar
|
| 267 |
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|
| 268 |
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|
| 269 |
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|
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51 45 46 2
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52 45 49 am
|
| 282 |
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53 47 48 1
|
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54 49 50 1
|
| 284 |
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55 50 51 1
|
| 285 |
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56 50 53 1
|
| 286 |
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57 51 52 2
|
| 287 |
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58 51 57 am
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| 288 |
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|
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|
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|
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|
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|
| 441 |
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212 95 205 1
|
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213 97 206 1
|
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214 100 207 1
|
| 444 |
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215 100 208 1
|
| 445 |
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216 101 209 1
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|
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|
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+
@<TRIPOS>SUBSTRUCTURE
|
| 454 |
+
1 GLY 1
|
| 455 |
+
|
6d40/6d40_ligand.sdf
ADDED
|
@@ -0,0 +1,445 @@
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| 1 |
+
6d40_ligand
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| 2 |
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-I-interpret-
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216223 0 0 0 0 0 0 0 0999 V2000
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| 259 |
+
34 35 1 0 0 0
|
| 260 |
+
35 36 1 0 0 0
|
| 261 |
+
35 38 1 0 0 0
|
| 262 |
+
36 37 2 0 0 0
|
| 263 |
+
36 43 1 0 0 0
|
| 264 |
+
38 39 1 0 0 0
|
| 265 |
+
39 40 1 0 0 0
|
| 266 |
+
40 41 1 0 0 0
|
| 267 |
+
41 42 1 0 0 0
|
| 268 |
+
43 44 1 0 0 0
|
| 269 |
+
44 45 1 0 0 0
|
| 270 |
+
44 47 1 0 0 0
|
| 271 |
+
45 46 2 0 0 0
|
| 272 |
+
45 49 1 0 0 0
|
| 273 |
+
47 48 1 0 0 0
|
| 274 |
+
49 50 1 0 0 0
|
| 275 |
+
50 51 1 0 0 0
|
| 276 |
+
50 53 1 0 0 0
|
| 277 |
+
51 52 2 0 0 0
|
| 278 |
+
51 57 1 0 0 0
|
| 279 |
+
53 54 1 0 0 0
|
| 280 |
+
53 55 1 0 0 0
|
| 281 |
+
54 56 1 0 0 0
|
| 282 |
+
57 58 1 0 0 0
|
| 283 |
+
57 63 1 0 0 0
|
| 284 |
+
58 59 1 0 0 0
|
| 285 |
+
58 61 1 0 0 0
|
| 286 |
+
59 60 2 0 0 0
|
| 287 |
+
59 64 1 0 0 0
|
| 288 |
+
61 62 1 0 0 0
|
| 289 |
+
62 63 1 0 0 0
|
| 290 |
+
64 65 1 0 0 0
|
| 291 |
+
64 70 1 0 0 0
|
| 292 |
+
65 66 1 0 0 0
|
| 293 |
+
65 68 1 0 0 0
|
| 294 |
+
66 67 2 0 0 0
|
| 295 |
+
66 71 1 0 0 0
|
| 296 |
+
68 69 1 0 0 0
|
| 297 |
+
69 70 1 0 0 0
|
| 298 |
+
71 72 1 0 0 0
|
| 299 |
+
72 73 1 0 0 0
|
| 300 |
+
72 75 1 0 0 0
|
| 301 |
+
73 74 2 0 0 0
|
| 302 |
+
73 79 1 0 0 0
|
| 303 |
+
75 76 1 0 0 0
|
| 304 |
+
75 77 1 0 0 0
|
| 305 |
+
76 78 1 0 0 0
|
| 306 |
+
79 80 1 0 0 0
|
| 307 |
+
80 81 1 0 0 0
|
| 308 |
+
80 83 1 0 0 0
|
| 309 |
+
81 82 2 0 0 0
|
| 310 |
+
81 85 1 0 0 0
|
| 311 |
+
83 84 1 0 0 0
|
| 312 |
+
85 86 1 0 0 0
|
| 313 |
+
86 87 1 0 0 0
|
| 314 |
+
86 89 1 0 0 0
|
| 315 |
+
87 88 2 0 0 0
|
| 316 |
+
87 96 1 0 0 0
|
| 317 |
+
89 90 1 0 0 0
|
| 318 |
+
90 91 4 0 0 0
|
| 319 |
+
90 92 4 0 0 0
|
| 320 |
+
91 93 4 0 0 0
|
| 321 |
+
92 94 4 0 0 0
|
| 322 |
+
93 95 4 0 0 0
|
| 323 |
+
94 95 4 0 0 0
|
| 324 |
+
96 97 1 0 0 0
|
| 325 |
+
96102 1 0 0 0
|
| 326 |
+
97 98 1 0 0 0
|
| 327 |
+
97100 1 0 0 0
|
| 328 |
+
98 99 2 0 0 0
|
| 329 |
+
98103 1 0 0 0
|
| 330 |
+
100101 1 0 0 0
|
| 331 |
+
101102 1 0 0 0
|
| 332 |
+
103104 1 0 0 0
|
| 333 |
+
104105 1 0 0 0
|
| 334 |
+
104107 1 0 0 0
|
| 335 |
+
105106 2 0 0 0
|
| 336 |
+
107108 1 0 0 0
|
| 337 |
+
108109 1 0 0 0
|
| 338 |
+
108110 2 0 0 0
|
| 339 |
+
2112 1 0 0 0
|
| 340 |
+
5113 1 0 0 0
|
| 341 |
+
6114 1 0 0 0
|
| 342 |
+
9115 1 0 0 0
|
| 343 |
+
9116 1 0 0 0
|
| 344 |
+
10117 1 0 0 0
|
| 345 |
+
10118 1 0 0 0
|
| 346 |
+
11119 1 0 0 0
|
| 347 |
+
11120 1 0 0 0
|
| 348 |
+
12121 1 0 0 0
|
| 349 |
+
14122 1 0 0 0
|
| 350 |
+
15123 1 0 0 0
|
| 351 |
+
15124 1 0 0 0
|
| 352 |
+
16125 1 0 0 0
|
| 353 |
+
17126 1 0 0 0
|
| 354 |
+
20127 1 0 0 0
|
| 355 |
+
20128 1 0 0 0
|
| 356 |
+
22129 1 0 0 0
|
| 357 |
+
23130 1 0 0 0
|
| 358 |
+
26131 1 0 0 0
|
| 359 |
+
26132 1 0 0 0
|
| 360 |
+
28133 1 0 0 0
|
| 361 |
+
29134 1 0 0 0
|
| 362 |
+
30135 1 0 0 0
|
| 363 |
+
31136 1 0 0 0
|
| 364 |
+
33137 1 0 0 0
|
| 365 |
+
34138 1 0 0 0
|
| 366 |
+
35139 1 0 0 0
|
| 367 |
+
38140 1 0 0 0
|
| 368 |
+
38141 1 0 0 0
|
| 369 |
+
39142 1 0 0 0
|
| 370 |
+
39143 1 0 0 0
|
| 371 |
+
40144 1 0 0 0
|
| 372 |
+
40145 1 0 0 0
|
| 373 |
+
41146 1 0 0 0
|
| 374 |
+
41147 1 0 0 0
|
| 375 |
+
42148 1 0 0 0
|
| 376 |
+
42149 1 0 0 0
|
| 377 |
+
42150 1 0 0 0
|
| 378 |
+
43151 1 0 0 0
|
| 379 |
+
44152 1 0 0 0
|
| 380 |
+
47153 1 0 0 0
|
| 381 |
+
47154 1 0 0 0
|
| 382 |
+
48155 1 0 0 0
|
| 383 |
+
49156 1 0 0 0
|
| 384 |
+
50157 1 0 0 0
|
| 385 |
+
53158 1 0 0 0
|
| 386 |
+
54159 1 0 0 0
|
| 387 |
+
54160 1 0 0 0
|
| 388 |
+
55161 1 0 0 0
|
| 389 |
+
55162 1 0 0 0
|
| 390 |
+
55163 1 0 0 0
|
| 391 |
+
56164 1 0 0 0
|
| 392 |
+
56165 1 0 0 0
|
| 393 |
+
56166 1 0 0 0
|
| 394 |
+
58167 1 0 0 0
|
| 395 |
+
61168 1 0 0 0
|
| 396 |
+
61169 1 0 0 0
|
| 397 |
+
62170 1 0 0 0
|
| 398 |
+
62171 1 0 0 0
|
| 399 |
+
63172 1 0 0 0
|
| 400 |
+
63173 1 0 0 0
|
| 401 |
+
65174 1 0 0 0
|
| 402 |
+
68175 1 0 0 0
|
| 403 |
+
68176 1 0 0 0
|
| 404 |
+
69177 1 0 0 0
|
| 405 |
+
69178 1 0 0 0
|
| 406 |
+
70179 1 0 0 0
|
| 407 |
+
70180 1 0 0 0
|
| 408 |
+
71181 1 0 0 0
|
| 409 |
+
72182 1 0 0 0
|
| 410 |
+
75183 1 0 0 0
|
| 411 |
+
76184 1 0 0 0
|
| 412 |
+
76185 1 0 0 0
|
| 413 |
+
77186 1 0 0 0
|
| 414 |
+
77187 1 0 0 0
|
| 415 |
+
77188 1 0 0 0
|
| 416 |
+
78189 1 0 0 0
|
| 417 |
+
78190 1 0 0 0
|
| 418 |
+
78191 1 0 0 0
|
| 419 |
+
79192 1 0 0 0
|
| 420 |
+
80193 1 0 0 0
|
| 421 |
+
83194 1 0 0 0
|
| 422 |
+
83195 1 0 0 0
|
| 423 |
+
85196 1 0 0 0
|
| 424 |
+
86197 1 0 0 0
|
| 425 |
+
89198 1 0 0 0
|
| 426 |
+
89199 1 0 0 0
|
| 427 |
+
91200 1 0 0 0
|
| 428 |
+
92201 1 0 0 0
|
| 429 |
+
93202 1 0 0 0
|
| 430 |
+
94203 1 0 0 0
|
| 431 |
+
95204 1 0 0 0
|
| 432 |
+
97205 1 0 0 0
|
| 433 |
+
100206 1 0 0 0
|
| 434 |
+
100207 1 0 0 0
|
| 435 |
+
101208 1 0 0 0
|
| 436 |
+
101209 1 0 0 0
|
| 437 |
+
102210 1 0 0 0
|
| 438 |
+
102211 1 0 0 0
|
| 439 |
+
103212 1 0 0 0
|
| 440 |
+
104213 1 0 0 0
|
| 441 |
+
107214 1 0 0 0
|
| 442 |
+
107215 1 0 0 0
|
| 443 |
+
109216 1 0 0 0
|
| 444 |
+
M END
|
| 445 |
+
$$$$
|